Molecule SMILES: OC1CC(=O)C1C1CC1
Rotational constants A, B, C (GHz): 2.3916, 1.34774, 0.97765
Dipole moment mu (Debye): 3.2183
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1243.2049
Zero-point vibrational energy (Hartree): 0.157795
Internal energy at 0 K (Hartree): -423.012764
Internal energy at 298.15 K (Hartree): -423.003801
Enthalpy at 298.15 K (Hartree): -423.002857
Free energy at 298.15 K (Hartree): -423.04719
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -1853.3302612481
Atomization energy at 298.15 K (kcal/mol): -1864.5927927801
Atomization enthalpy at 298.15 K (kcal/mol): -1875.261700798
Atomization free energy at 298.15 K (kcal/mol): -1725.4219642331