Molecule SMILES: CC1COC1C(C)(C)C
Rotational constants A, B, C (GHz): 2.29136, 1.32397, 1.09209
Dipole moment mu (Debye): 1.6031
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1295.5963
Zero-point vibrational energy (Hartree): 0.226983
Internal energy at 0 K (Hartree): -389.483159
Internal energy at 298.15 K (Hartree): -389.472489
Enthalpy at 298.15 K (Hartree): -389.471545
Free energy at 298.15 K (Hartree): -389.51852
Heat capacity at 298.15 K (cal/mol K): 40.324
Atomization energy at 0 K (kcal/mol): -2284.1553503241
Atomization energy at 298.15 K (kcal/mol): -2299.678667966
Atomization enthalpy at 298.15 K (kcal/mol): -2313.905552014
Atomization free energy at 298.15 K (kcal/mol): -2116.97691258