Molecule SMILES: CC(C)(C)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.44681, 1.09154, 1.04941
Dipole moment mu (Debye): 1.2724
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1372.7792
Zero-point vibrational energy (Hartree): 0.225582
Internal energy at 0 K (Hartree): -389.484806
Internal energy at 298.15 K (Hartree): -389.473773
Enthalpy at 298.15 K (Hartree): -389.472829
Free energy at 298.15 K (Hartree): -389.520048
Heat capacity at 298.15 K (cal/mol K): 42.812
Atomization energy at 0 K (kcal/mol): -2285.1888576471
Atomization energy at 298.15 K (kcal/mol): -2300.4843895221
Atomization enthalpy at 298.15 K (kcal/mol): -2314.71127357
Atomization free energy at 298.15 K (kcal/mol): -2117.935746332