Molecule SMILES: COC1CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.21382, 1.56727, 1.15761
Dipole moment mu (Debye): 2.4238
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1129.642
Zero-point vibrational energy (Hartree): 0.158278
Internal energy at 0 K (Hartree): -460.18164
Internal energy at 298.15 K (Hartree): -460.17261
Enthalpy at 298.15 K (Hartree): -460.171665
Free energy at 298.15 K (Hartree): -460.215495
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1822.6256183691
Atomization energy at 298.15 K (kcal/mol): -1833.8454792891
Atomization enthalpy at 298.15 K (kcal/mol): -1844.513759798
Atomization free energy at 298.15 K (kcal/mol): -1694.102990043