Molecule SMILES: OC1C=CC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.88718, 1.17048, 1.02027
Dipole moment mu (Debye): 2.3147
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1155.701
Zero-point vibrational energy (Hartree): 0.135725
Internal energy at 0 K (Hartree): -421.828234
Internal energy at 298.15 K (Hartree): -421.820206
Enthalpy at 298.15 K (Hartree): -421.819262
Free energy at 298.15 K (Hartree): -421.860793
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1737.8786453921
Atomization energy at 298.15 K (kcal/mol): -1747.950792351
Atomization enthalpy at 298.15 K (kcal/mol): -1757.433708359
Atomization free energy at 298.15 K (kcal/mol): -1622.169750846