Molecule SMILES: CC(C)CC1(CC1)CO
Rotational constants A, B, C (GHz): 2.17701, 1.04434, 0.89941
Dipole moment mu (Debye): 1.296
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1497.103
Zero-point vibrational energy (Hartree): 0.227165
Internal energy at 0 K (Hartree): -389.47933
Internal energy at 298.15 K (Hartree): -389.468375
Enthalpy at 298.15 K (Hartree): -389.46743
Free energy at 298.15 K (Hartree): -389.51557
Heat capacity at 298.15 K (cal/mol K): 40.994
Atomization energy at 0 K (kcal/mol): -2281.7526183631
Atomization energy at 298.15 K (kcal/mol): -2297.0970959401
Atomization enthalpy at 298.15 K (kcal/mol): -2311.323352479
Atomization free energy at 298.15 K (kcal/mol): -2115.1257610301