Molecule SMILES: OC1CC=CC=CC1O
Rotational constants A, B, C (GHz): 2.42803, 1.59564, 1.18149
Dipole moment mu (Debye): 2.2825
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1090.3948
Zero-point vibrational energy (Hartree): 0.160841
Internal energy at 0 K (Hartree): -423.033154
Internal energy at 298.15 K (Hartree): -423.024796
Enthalpy at 298.15 K (Hartree): -423.023851
Free energy at 298.15 K (Hartree): -423.066237
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1866.1251697581
Atomization energy at 298.15 K (kcal/mol): -1877.7673442351
Atomization enthalpy at 298.15 K (kcal/mol): -1888.435624744
Atomization free energy at 298.15 K (kcal/mol): -1737.3741281561