Molecule SMILES: OC12CC1OC2=O
Rotational constants A, B, C (GHz): 4.20817, 3.10697, 2.12182
Dipole moment mu (Debye): 4.028
Isotropic polarizability alpha (Bohr^3): 46.69
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 592.8122
Zero-point vibrational energy (Hartree): 0.077607
Internal energy at 0 K (Hartree): -380.372151
Internal energy at 298.15 K (Hartree): -380.366276
Enthalpy at 298.15 K (Hartree): -380.365332
Free energy at 298.15 K (Hartree): -380.401668
Heat capacity at 298.15 K (cal/mol K): 21.781
Atomization energy at 0 K (kcal/mol): -1123.387947106
Atomization energy at 298.15 K (kcal/mol): -1129.4779219511
Atomization enthalpy at 298.15 K (kcal/mol): -1135.404116947
Atomization free energy at 298.15 K (kcal/mol): -1050.510306864