Molecule SMILES: COC1C2CC2(C)C1O
Rotational constants A, B, C (GHz): 3.14856, 1.2219, 1.05454
Dipole moment mu (Debye): 1.2999
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1238.4999
Zero-point vibrational energy (Hartree): 0.181177
Internal energy at 0 K (Hartree): -424.190677
Internal energy at 298.15 K (Hartree): -424.18113
Enthalpy at 298.15 K (Hartree): -424.180186
Free energy at 298.15 K (Hartree): -424.224787
Heat capacity at 298.15 K (cal/mol K): 35.816
Atomization energy at 0 K (kcal/mol): -1964.6296500511
Atomization energy at 298.15 K (kcal/mol): -1977.302821815
Atomization enthalpy at 298.15 K (kcal/mol): -1989.157721843
Atomization free energy at 298.15 K (kcal/mol): -1823.1520984201