Molecule SMILES: OC1C(C=O)C1C1CC1
Rotational constants A, B, C (GHz): 2.27074, 1.18835, 0.9082
Dipole moment mu (Debye): 2.7791
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1327.4381
Zero-point vibrational energy (Hartree): 0.15774
Internal energy at 0 K (Hartree): -422.998567
Internal energy at 298.15 K (Hartree): -422.989382
Enthalpy at 298.15 K (Hartree): -422.988438
Free energy at 298.15 K (Hartree): -423.033323
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1844.421515975
Atomization energy at 298.15 K (kcal/mol): -1855.544740509
Atomization enthalpy at 298.15 K (kcal/mol): -1866.213648527
Atomization free energy at 298.15 K (kcal/mol): -1716.7202969301