Molecule SMILES: COC1C2CC1(C)O2
Rotational constants A, B, C (GHz): 3.65138, 1.63019, 1.40436
Dipole moment mu (Debye): 1.5731
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 964.4336
Zero-point vibrational energy (Hartree): 0.151933
Internal energy at 0 K (Hartree): -384.866965
Internal energy at 298.15 K (Hartree): -384.858857
Enthalpy at 298.15 K (Hartree): -384.857913
Free energy at 298.15 K (Hartree): -384.899483
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1665.6881275051
Atomization energy at 298.15 K (kcal/mol): -1676.597998979
Atomization enthalpy at 298.15 K (kcal/mol): -1686.674538501
Atomization free energy at 298.15 K (kcal/mol): -1545.709661723