Molecule SMILES: OC1CCC11CC1C=O
Rotational constants A, B, C (GHz): 2.74033, 1.13265, 0.98989
Dipole moment mu (Debye): 4.3057
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1261.5636
Zero-point vibrational energy (Hartree): 0.157988
Internal energy at 0 K (Hartree): -423.010961
Internal energy at 298.15 K (Hartree): -423.002094
Enthalpy at 298.15 K (Hartree): -423.00115
Free energy at 298.15 K (Hartree): -423.044792
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1852.1988625211
Atomization energy at 298.15 K (kcal/mol): -1863.5216349171
Atomization enthalpy at 298.15 K (kcal/mol): -1874.190542935
Atomization free energy at 298.15 K (kcal/mol): -1723.917197651