Molecule SMILES: CC(C)(C)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.3197, 1.25384, 1.08524
Dipole moment mu (Debye): 1.4887
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1302.3306
Zero-point vibrational energy (Hartree): 0.226766
Internal energy at 0 K (Hartree): -389.476574
Internal energy at 298.15 K (Hartree): -389.465761
Enthalpy at 298.15 K (Hartree): -389.464817
Free energy at 298.15 K (Hartree): -389.511392
Heat capacity at 298.15 K (cal/mol K): 41.978
Atomization energy at 0 K (kcal/mol): -2280.0232035591
Atomization energy at 298.15 K (kcal/mol): -2295.4567874141
Atomization enthalpy at 298.15 K (kcal/mol): -2309.683671462
Atomization free energy at 298.15 K (kcal/mol): -2112.5040284281