Molecule SMILES: Cc1cc(c(cn1)O)O
Rotational constants A, B, C (GHz): 3.22829, 1.33755, 0.95127
Dipole moment mu (Debye): 2.0303
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1184.2956
Zero-point vibrational energy (Hartree): 0.124535
Internal energy at 0 K (Hartree): -437.956375
Internal energy at 298.15 K (Hartree): -437.94791
Enthalpy at 298.15 K (Hartree): -437.946966
Free energy at 298.15 K (Hartree): -437.990468
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1669.684104817
Atomization energy at 298.15 K (kcal/mol): -1678.59285009
Atomization enthalpy at 298.15 K (kcal/mol): -1687.482770093
Atomization free energy at 298.15 K (kcal/mol): -1561.315183044