Molecule SMILES: CC12OC1C1(C)CCC21
Rotational constants A, B, C (GHz): 2.65458, 1.54662, 1.34573
Dipole moment mu (Debye): 1.7449
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1088.3198
Zero-point vibrational energy (Hartree): 0.181328
Internal energy at 0 K (Hartree): -387.046698
Internal energy at 298.15 K (Hartree): -387.038138
Enthalpy at 298.15 K (Hartree): -387.037193
Free energy at 298.15 K (Hartree): -387.079156
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -2010.957384503
Atomization energy at 298.15 K (kcal/mol): -2024.250535159
Atomization enthalpy at 298.15 K (kcal/mol): -2036.104807678
Atomization free energy at 298.15 K (kcal/mol): -1868.699211676