Molecule SMILES: O=CC1CC2CC12C=O
Rotational constants A, B, C (GHz): 3.13605, 1.19173, 1.062
Dipole moment mu (Debye): 2.0945
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1155.0497
Zero-point vibrational energy (Hartree): 0.134227
Internal energy at 0 K (Hartree): -421.817861
Internal energy at 298.15 K (Hartree): -421.809429
Enthalpy at 298.15 K (Hartree): -421.808485
Free energy at 298.15 K (Hartree): -421.85147
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1731.3694945351
Atomization energy at 298.15 K (kcal/mol): -1741.1881278581
Atomization enthalpy at 298.15 K (kcal/mol): -1750.671043866
Atomization free energy at 298.15 K (kcal/mol): -1616.319484439