Molecule SMILES: CC1CC=CC11CC1O
Rotational constants A, B, C (GHz): 2.46807, 1.48828, 1.14239
Dipole moment mu (Debye): 1.2244
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1158.5417
Zero-point vibrational energy (Hartree): 0.182614
Internal energy at 0 K (Hartree): -387.086878
Internal energy at 298.15 K (Hartree): -387.078094
Enthalpy at 298.15 K (Hartree): -387.07715
Free energy at 298.15 K (Hartree): -387.120007
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -2036.1706961231
Atomization energy at 298.15 K (kcal/mol): -2049.3232847631
Atomization enthalpy at 298.15 K (kcal/mol): -2061.178184791
Atomization free energy at 298.15 K (kcal/mol): -1894.3335818351