Molecule SMILES: CC1CC(O)C(C)(C)C1
Rotational constants A, B, C (GHz): 2.24977, 1.34987, 1.19246
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1252.7381
Zero-point vibrational energy (Hartree): 0.228352
Internal energy at 0 K (Hartree): -389.517168
Internal energy at 298.15 K (Hartree): -389.506925
Enthalpy at 298.15 K (Hartree): -389.505981
Free energy at 298.15 K (Hartree): -389.551766
Heat capacity at 298.15 K (cal/mol K): 40.025
Atomization energy at 0 K (kcal/mol): -2305.4963039051
Atomization energy at 298.15 K (kcal/mol): -2321.2875678901
Atomization enthalpy at 298.15 K (kcal/mol): -2335.514451938
Atomization free energy at 298.15 K (kcal/mol): -2137.839076794