Molecule SMILES: OC1CC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.54659, 1.61591, 1.20784
Dipole moment mu (Debye): 2.1728
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1059.4145
Zero-point vibrational energy (Hartree): 0.160911
Internal energy at 0 K (Hartree): -423.042349
Internal energy at 298.15 K (Hartree): -423.034599
Enthalpy at 298.15 K (Hartree): -423.033654
Free energy at 298.15 K (Hartree): -423.074591
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1871.8951150131
Atomization energy at 298.15 K (kcal/mol): -1883.9188149621
Atomization enthalpy at 298.15 K (kcal/mol): -1894.587095471
Atomization free energy at 298.15 K (kcal/mol): -1742.616338342