Molecule SMILES: OC1C2CCC1C2=O
Rotational constants A, B, C (GHz): 3.52741, 1.95662, 1.75101
Dipole moment mu (Debye): 2.7374
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 799.5446
Zero-point vibrational energy (Hartree): 0.131977
Internal energy at 0 K (Hartree): -383.737939
Internal energy at 298.15 K (Hartree): -383.731152
Enthalpy at 298.15 K (Hartree): -383.730208
Free energy at 298.15 K (Hartree): -383.768632
Heat capacity at 298.15 K (cal/mol K): 26.573
Atomization energy at 0 K (kcal/mol): -1585.065771185
Atomization energy at 298.15 K (kcal/mol): -1595.0274765601
Atomization enthalpy at 298.15 K (kcal/mol): -1603.918024072
Atomization free energy at 298.15 K (kcal/mol): -1477.3130632501