Molecule SMILES: COC1C2CC1C2(C)O
Rotational constants A, B, C (GHz): 3.52299, 1.13251, 0.99498
Dipole moment mu (Debye): 2.3958
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1271.382
Zero-point vibrational energy (Hartree): 0.181063
Internal energy at 0 K (Hartree): -424.15952
Internal energy at 298.15 K (Hartree): -424.150329
Enthalpy at 298.15 K (Hartree): -424.149385
Free energy at 298.15 K (Hartree): -424.193059
Heat capacity at 298.15 K (cal/mol K): 35.447
Atomization energy at 0 K (kcal/mol): -1945.0783521381
Atomization energy at 298.15 K (kcal/mol): -1957.974917106
Atomization enthalpy at 298.15 K (kcal/mol): -1969.829817134
Atomization free energy at 298.15 K (kcal/mol): -1803.242492868