Molecule SMILES: CC(C)(c1cc[nH]n1)O
Rotational constants A, B, C (GHz): 3.18262, 1.22064, 1.08606
Dipole moment mu (Debye): 2.7335
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1184.5507
Zero-point vibrational energy (Hartree): 0.159261
Internal energy at 0 K (Hartree): -419.236101
Internal energy at 298.15 K (Hartree): -419.227034
Enthalpy at 298.15 K (Hartree): -419.22609
Free energy at 298.15 K (Hartree): -419.269873
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1832.6011289421
Atomization energy at 298.15 K (kcal/mol): -1843.797772029
Atomization enthalpy at 298.15 K (kcal/mol): -1854.466680047
Atomization free energy at 298.15 K (kcal/mol): -1703.922250875