Molecule SMILES: OC1C2CC(=O)C1CO2
Rotational constants A, B, C (GHz): 2.18999, 1.9393, 1.51702
Dipole moment mu (Debye): 3.3337
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 936.4852
Zero-point vibrational energy (Hartree): 0.137232
Internal energy at 0 K (Hartree): -458.981965
Internal energy at 298.15 K (Hartree): -458.974644
Enthalpy at 298.15 K (Hartree): -458.9737
Free energy at 298.15 K (Hartree): -459.013539
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1697.6703787081
Atomization energy at 298.15 K (kcal/mol): -1708.185547021
Atomization enthalpy at 298.15 K (kcal/mol): -1717.668463029
Atomization free energy at 298.15 K (kcal/mol): -1581.087364125