Molecule SMILES: CC1C=CCC(O)C1C
Rotational constants A, B, C (GHz): 2.018, 1.68109, 1.24799
Dipole moment mu (Debye): 1.4847
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1156.5021
Zero-point vibrational energy (Hartree): 0.206619
Internal energy at 0 K (Hartree): -388.311793
Internal energy at 298.15 K (Hartree): -388.302475
Enthalpy at 298.15 K (Hartree): -388.30153
Free energy at 298.15 K (Hartree): -388.345036
Heat capacity at 298.15 K (cal/mol K): 36.838
Atomization energy at 0 K (kcal/mol): -2176.9642629441
Atomization energy at 298.15 K (kcal/mol): -2191.5588672661
Atomization enthalpy at 298.15 K (kcal/mol): -2204.599131795
Atomization free energy at 298.15 K (kcal/mol): -2021.8277229101