Molecule SMILES: CC(C)c1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 3.9227, 0.90321, 0.87392
Dipole moment mu (Debye): 1.8836
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1428.9433
Zero-point vibrational energy (Hartree): 0.170532
Internal energy at 0 K (Hartree): -403.188911
Internal energy at 298.15 K (Hartree): -403.179202
Enthalpy at 298.15 K (Hartree): -403.178257
Free energy at 298.15 K (Hartree): -403.223603
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -1951.5931505761
Atomization energy at 298.15 K (kcal/mol): -1963.2761131381
Atomization enthalpy at 298.15 K (kcal/mol): -1974.537389652
Atomization free energy at 298.15 K (kcal/mol): -1817.1142068221