Molecule SMILES: O=C1CC2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.35086, 1.77081, 1.16993
Dipole moment mu (Debye): 4.6191
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1046.4451
Zero-point vibrational energy (Hartree): 0.136134
Internal energy at 0 K (Hartree): -421.867697
Internal energy at 298.15 K (Hartree): -421.860122
Enthalpy at 298.15 K (Hartree): -421.859178
Free energy at 298.15 K (Hartree): -421.900311
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1762.6420330591
Atomization energy at 298.15 K (kcal/mol): -1772.9984415951
Atomization enthalpy at 298.15 K (kcal/mol): -1782.481357603
Atomization free energy at 298.15 K (kcal/mol): -1646.9676515081