Molecule SMILES: CC1CC1C(C)(C)O
Rotational constants A, B, C (GHz): 2.98803, 1.56095, 1.37829
Dipole moment mu (Debye): 1.4006
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1055.8218
Zero-point vibrational energy (Hartree): 0.197938
Internal energy at 0 K (Hartree): -350.200753
Internal energy at 298.15 K (Hartree): -350.191051
Enthalpy at 298.15 K (Hartree): -350.190107
Free energy at 298.15 K (Hartree): -350.234387
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -2011.1337145321
Atomization energy at 298.15 K (kcal/mol): -2024.5981751451
Atomization enthalpy at 298.15 K (kcal/mol): -2037.046698687
Atomization free energy at 298.15 K (kcal/mol): -1865.3696489221