Molecule SMILES: OC1CC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.3523, 1.6829, 1.13182
Dipole moment mu (Debye): 2.0892
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1092.5514
Zero-point vibrational energy (Hartree): 0.160127
Internal energy at 0 K (Hartree): -423.043096
Internal energy at 298.15 K (Hartree): -423.035002
Enthalpy at 298.15 K (Hartree): -423.034058
Free energy at 298.15 K (Hartree): -423.076058
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1872.363864236
Atomization energy at 298.15 K (kcal/mol): -1884.1717010891
Atomization enthalpy at 298.15 K (kcal/mol): -1894.840609107
Atomization free energy at 298.15 K (kcal/mol): -1743.536894045