Molecule SMILES: COC1CC2(C)OCC12
Rotational constants A, B, C (GHz): 3.28646, 1.18317, 1.02749
Dipole moment mu (Debye): 2.1223
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1257.3434
Zero-point vibrational energy (Hartree): 0.181192
Internal energy at 0 K (Hartree): -424.1881
Internal energy at 298.15 K (Hartree): -424.178958
Enthalpy at 298.15 K (Hartree): -424.178014
Free energy at 298.15 K (Hartree): -424.222031
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1963.0125593581
Atomization energy at 298.15 K (kcal/mol): -1975.9398722671
Atomization enthalpy at 298.15 K (kcal/mol): -1987.794772295
Atomization free energy at 298.15 K (kcal/mol): -1821.4226836161