Molecule SMILES: CC1CC2(C)OC3C1C23
Rotational constants A, B, C (GHz): 2.86507, 1.63419, 1.4061
Dipole moment mu (Debye): 1.6159
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1038.1954
Zero-point vibrational energy (Hartree): 0.183037
Internal energy at 0 K (Hartree): -387.071871
Internal energy at 298.15 K (Hartree): -387.063868
Enthalpy at 298.15 K (Hartree): -387.062923
Free energy at 298.15 K (Hartree): -387.103748
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -2026.75366856
Atomization energy at 298.15 K (kcal/mol): -2040.3963417291
Atomization enthalpy at 298.15 K (kcal/mol): -2052.250614248
Atomization free energy at 298.15 K (kcal/mol): -1884.1309130041