Molecule SMILES: COC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.61393, 1.32206, 1.17825
Dipole moment mu (Debye): 2.5381
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1040.0606
Zero-point vibrational energy (Hartree): 0.129528
Internal energy at 0 K (Hartree): -420.895193
Internal energy at 298.15 K (Hartree): -420.887047
Enthalpy at 298.15 K (Hartree): -420.886102
Free energy at 298.15 K (Hartree): -420.928081
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1547.0682187081
Atomization energy at 298.15 K (kcal/mol): -1556.176511843
Atomization enthalpy at 298.15 K (kcal/mol): -1565.066431846
Atomization free energy at 298.15 K (kcal/mol): -1440.436869356