Molecule SMILES: COCC1CC1C=O
Rotational constants A, B, C (GHz): 4.57152, 0.94826, 0.83877
Dipole moment mu (Debye): 2.6867
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1361.244
Zero-point vibrational energy (Hartree): 0.151746
Internal energy at 0 K (Hartree): -384.923148
Internal energy at 298.15 K (Hartree): -384.914215
Enthalpy at 298.15 K (Hartree): -384.913271
Free energy at 298.15 K (Hartree): -384.957583
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1700.9434656521
Atomization energy at 298.15 K (kcal/mol): -1711.3356422011
Atomization enthalpy at 298.15 K (kcal/mol): -1721.412181723
Atomization free energy at 298.15 K (kcal/mol): -1582.1679346231