Molecule SMILES: C1C2COC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.55258, 1.89531, 1.41711
Dipole moment mu (Debye): 1.3097
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 995.3825
Zero-point vibrational energy (Hartree): 0.186253
Internal energy at 0 K (Hartree): -387.061232
Internal energy at 298.15 K (Hartree): -387.054214
Enthalpy at 298.15 K (Hartree): -387.05327
Free energy at 298.15 K (Hartree): -387.092138
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -2020.0776003091
Atomization energy at 298.15 K (kcal/mol): -2034.338369843
Atomization enthalpy at 298.15 K (kcal/mol): -2046.193269871
Atomization free energy at 298.15 K (kcal/mol): -1876.845533514