Molecule SMILES: OC1CC1C1CCC1=O
Rotational constants A, B, C (GHz): 2.99338, 1.09775, 0.89514
Dipole moment mu (Debye): 2.3015
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1320.3789
Zero-point vibrational energy (Hartree): 0.15786
Internal energy at 0 K (Hartree): -423.013132
Internal energy at 298.15 K (Hartree): -423.004175
Enthalpy at 298.15 K (Hartree): -423.00323
Free energy at 298.15 K (Hartree): -423.047822
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1853.5611845601
Atomization energy at 298.15 K (kcal/mol): -1864.8274811461
Atomization enthalpy at 298.15 K (kcal/mol): -1875.495761655
Atomization free energy at 298.15 K (kcal/mol): -1725.8185499211