Molecule SMILES: OC1C2CCCC12C=O
Rotational constants A, B, C (GHz): 2.50168, 1.41332, 1.20405
Dipole moment mu (Debye): 4.0313
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1110.9438
Zero-point vibrational energy (Hartree): 0.159649
Internal energy at 0 K (Hartree): -423.037137
Internal energy at 298.15 K (Hartree): -423.028657
Enthalpy at 298.15 K (Hartree): -423.027713
Free energy at 298.15 K (Hartree): -423.070111
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1868.624538105
Atomization energy at 298.15 K (kcal/mol): -1880.1901564841
Atomization enthalpy at 298.15 K (kcal/mol): -1890.859064502
Atomization free energy at 298.15 K (kcal/mol): -1739.8050980221