Molecule SMILES: OC1CC2C1CC2=O
Rotational constants A, B, C (GHz): 4.17897, 1.63563, 1.4627
Dipole moment mu (Debye): 3.5747
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 879.0571
Zero-point vibrational energy (Hartree): 0.130164
Internal energy at 0 K (Hartree): -383.727732
Internal energy at 298.15 K (Hartree): -383.720526
Enthalpy at 298.15 K (Hartree): -383.719582
Free energy at 298.15 K (Hartree): -383.75941
Heat capacity at 298.15 K (cal/mol K): 27.436
Atomization energy at 0 K (kcal/mol): -1578.6607868221
Atomization energy at 298.15 K (kcal/mol): -1588.3595659261
Atomization enthalpy at 298.15 K (kcal/mol): -1597.250113438
Atomization free energy at 298.15 K (kcal/mol): -1471.5261752521