Molecule SMILES: CC1CC(C)(C)CO1
Rotational constants A, B, C (GHz): 3.54316, 1.4626, 1.39326
Dipole moment mu (Debye): 1.4863
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1054.1624
Zero-point vibrational energy (Hartree): 0.199796
Internal energy at 0 K (Hartree): -350.227605
Internal energy at 298.15 K (Hartree): -350.218659
Enthalpy at 298.15 K (Hartree): -350.217715
Free energy at 298.15 K (Hartree): -350.260739
Heat capacity at 298.15 K (cal/mol K): 34.187
Atomization energy at 0 K (kcal/mol): -2027.9835862
Atomization energy at 298.15 K (kcal/mol): -2041.9224436171
Atomization enthalpy at 298.15 K (kcal/mol): -2054.370967159
Atomization free energy at 298.15 K (kcal/mol): -1881.9057660901