Molecule SMILES: O=CC1=CC2CC1C2=O
Rotational constants A, B, C (GHz): 3.10071, 1.31408, 1.17725
Dipole moment mu (Debye): 3.8868
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1062.3192
Zero-point vibrational energy (Hartree): 0.112711
Internal energy at 0 K (Hartree): -420.62833
Internal energy at 298.15 K (Hartree): -420.621109
Enthalpy at 298.15 K (Hartree): -420.620165
Free energy at 298.15 K (Hartree): -420.660368
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1612.7797061701
Atomization energy at 298.15 K (kcal/mol): -1621.5811474041
Atomization enthalpy at 298.15 K (kcal/mol): -1629.878071402
Atomization free energy at 298.15 K (kcal/mol): -1510.114841207