Molecule SMILES: c1c[nH]c2c1C=CC2=O
Rotational constants A, B, C (GHz): 3.40544, 1.69362, 1.13109
Dipole moment mu (Debye): 3.0547
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1288
Electronic spatial extent r2 (Bohr^2): 987.8793
Zero-point vibrational energy (Hartree): 0.104251
Internal energy at 0 K (Hartree): -399.600579
Internal energy at 298.15 K (Hartree): -399.594076
Enthalpy at 298.15 K (Hartree): -399.593132
Free energy at 298.15 K (Hartree): -399.631428
Heat capacity at 298.15 K (cal/mol K): 25.77
Atomization energy at 0 K (kcal/mol): -1583.43738533
Atomization energy at 298.15 K (kcal/mol): -1591.800825282
Atomization enthalpy at 298.15 K (kcal/mol): -1599.504753275
Atomization free energy at 298.15 K (kcal/mol): -1486.6598098051