Molecule SMILES: C1C=Cc2c1[nH]c(=O)o2
Rotational constants A, B, C (GHz): 5.06258, 1.30398, 1.0436
Dipole moment mu (Debye): 4.9411
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1059.7488
Zero-point vibrational energy (Hartree): 0.10271
Internal energy at 0 K (Hartree): -436.740016
Internal energy at 298.15 K (Hartree): -436.733109
Enthalpy at 298.15 K (Hartree): -436.732164
Free energy at 298.15 K (Hartree): -436.771513
Heat capacity at 298.15 K (cal/mol K): 26.456
Atomization energy at 0 K (kcal/mol): -1534.2595050001
Atomization energy at 298.15 K (kcal/mol): -1542.368803807
Atomization enthalpy at 298.15 K (kcal/mol): -1550.072104291
Atomization free energy at 298.15 K (kcal/mol): -1437.6325316351