Molecule SMILES: C1C=Cc2c1[nH]c(=O)[nH]2
Rotational constants A, B, C (GHz): 5.02343, 1.27359, 1.02243
Dipole moment mu (Debye): 3.6343
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1089.4807
Zero-point vibrational energy (Hartree): 0.115173
Internal energy at 0 K (Hartree): -416.870458
Internal energy at 298.15 K (Hartree): -416.863227
Enthalpy at 298.15 K (Hartree): -416.862283
Free energy at 298.15 K (Hartree): -416.902145
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1603.842095483
Atomization energy at 298.15 K (kcal/mol): -1612.636634118
Atomization enthalpy at 298.15 K (kcal/mol): -1620.933558116
Atomization free energy at 298.15 K (kcal/mol): -1500.5967846951