Molecule SMILES: OC1CCC(=C1)C1CO1
Rotational constants A, B, C (GHz): 4.11293, 0.93544, 0.86104
Dipole moment mu (Debye): 1.8872
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1373.5725
Zero-point vibrational energy (Hartree): 0.159554
Internal energy at 0 K (Hartree): -423.012957
Internal energy at 298.15 K (Hartree): -423.004376
Enthalpy at 298.15 K (Hartree): -423.003432
Free energy at 298.15 K (Hartree): -423.046965
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -1853.451370485
Atomization energy at 298.15 K (kcal/mol): -1864.953610455
Atomization enthalpy at 298.15 K (kcal/mol): -1875.622518473
Atomization free energy at 298.15 K (kcal/mol): -1725.2807747081