Molecule SMILES: OC1C2CCC12O
Rotational constants A, B, C (GHz): 3.567, 2.89379, 2.17424
Dipole moment mu (Debye): 1.1851
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 658.6981
Zero-point vibrational energy (Hartree): 0.124619
Internal energy at 0 K (Hartree): -345.61258
Internal energy at 298.15 K (Hartree): -345.605747
Enthalpy at 298.15 K (Hartree): -345.604803
Free energy at 298.15 K (Hartree): -345.642809
Heat capacity at 298.15 K (cal/mol K): 26.109
Atomization energy at 0 K (kcal/mol): -1410.249921402
Atomization energy at 298.15 K (kcal/mol): -1419.2935811101
Atomization enthalpy at 298.15 K (kcal/mol): -1427.591760126
Atomization free energy at 298.15 K (kcal/mol): -1311.333167696