Molecule SMILES: OC1CC=CC1C1CO1
Rotational constants A, B, C (GHz): 2.97962, 1.39428, 1.12644
Dipole moment mu (Debye): 2.5634
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1122.7145
Zero-point vibrational energy (Hartree): 0.159692
Internal energy at 0 K (Hartree): -423.006649
Internal energy at 298.15 K (Hartree): -422.998427
Enthalpy at 298.15 K (Hartree): -422.997483
Free energy at 298.15 K (Hartree): -423.039789
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1849.4930437131
Atomization energy at 298.15 K (kcal/mol): -1861.220559414
Atomization enthalpy at 298.15 K (kcal/mol): -1871.889467432
Atomization free energy at 298.15 K (kcal/mol): -1720.777770124