Molecule SMILES: OC1C2CC1(O)C21CC1
Rotational constants A, B, C (GHz): 2.78877, 1.43473, 1.28976
Dipole moment mu (Debye): 1.813
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1069.9651
Zero-point vibrational energy (Hartree): 0.158396
Internal energy at 0 K (Hartree): -422.951853
Internal energy at 298.15 K (Hartree): -422.943454
Enthalpy at 298.15 K (Hartree): -422.94251
Free energy at 298.15 K (Hartree): -422.984166
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1815.1080605491
Atomization energy at 298.15 K (kcal/mol): -1826.724507157
Atomization enthalpy at 298.15 K (kcal/mol): -1837.3934151751
Atomization free energy at 298.15 K (kcal/mol): -1685.873837017