Molecule SMILES: Cc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 6.99764, 1.96734, 1.55044
Dipole moment mu (Debye): 1.9591
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 767.312
Zero-point vibrational energy (Hartree): 0.113818
Internal energy at 0 K (Hartree): -324.612179
Internal energy at 298.15 K (Hartree): -324.605034
Enthalpy at 298.15 K (Hartree): -324.60409
Free energy at 298.15 K (Hartree): -324.643156
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1398.0699717121
Atomization energy at 298.15 K (kcal/mol): -1406.029295868
Atomization enthalpy at 298.15 K (kcal/mol): -1413.734478879
Atomization free energy at 298.15 K (kcal/mol): -1306.255992377