Molecule SMILES: CC1CCC2C1OC2=O
Rotational constants A, B, C (GHz): 3.20319, 1.3135, 1.03133
Dipole moment mu (Debye): 4.3031
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1177.6747
Zero-point vibrational energy (Hartree): 0.160933
Internal energy at 0 K (Hartree): -423.074835
Internal energy at 298.15 K (Hartree): -423.066916
Enthalpy at 298.15 K (Hartree): -423.065972
Free energy at 298.15 K (Hartree): -423.107526
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1892.2803723871
Atomization energy at 298.15 K (kcal/mol): -1904.1980233151
Atomization enthalpy at 298.15 K (kcal/mol): -1914.866931333
Atomization free energy at 298.15 K (kcal/mol): -1763.2833472571