Molecule SMILES: CC1(C(C1(C)C)CO)C
Rotational constants A, B, C (GHz): 1.8795, 1.25708, 1.08208
Dipole moment mu (Debye): 1.776
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1357.0139
Zero-point vibrational energy (Hartree): 0.225802
Internal energy at 0 K (Hartree): -389.48423
Internal energy at 298.15 K (Hartree): -389.47268
Enthalpy at 298.15 K (Hartree): -389.471736
Free energy at 298.15 K (Hartree): -389.520106
Heat capacity at 298.15 K (cal/mol K): 42.963
Atomization energy at 0 K (kcal/mol): -2284.8274124631
Atomization energy at 298.15 K (kcal/mol): -2299.7985221851
Atomization enthalpy at 298.15 K (kcal/mol): -2314.025406233
Atomization free energy at 298.15 K (kcal/mol): -2117.9721418541