Molecule SMILES: OC1CC(C=O)C2CC12
Rotational constants A, B, C (GHz): 3.29573, 1.11312, 0.94273
Dipole moment mu (Debye): 2.3732
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1251.1952
Zero-point vibrational energy (Hartree): 0.159633
Internal energy at 0 K (Hartree): -423.030327
Internal energy at 298.15 K (Hartree): -423.021928
Enthalpy at 298.15 K (Hartree): -423.020984
Free energy at 298.15 K (Hartree): -423.063732
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1864.3512018151
Atomization energy at 298.15 K (kcal/mol): -1875.967648423
Atomization enthalpy at 298.15 K (kcal/mol): -1886.636556441
Atomization free energy at 298.15 K (kcal/mol): -1735.802218111