Molecule SMILES: c1cc([nH]c1O)O
Rotational constants A, B, C (GHz): 6.70299, 2.129, 1.61579
Dipole moment mu (Debye): 0.4363
Isotropic polarizability alpha (Bohr^3): 51.65
HOMO energy (Hartree): -0.1637
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 700.6426
Zero-point vibrational energy (Hartree): 0.09023
Internal energy at 0 K (Hartree): -360.536972
Internal energy at 298.15 K (Hartree): -360.53016
Enthalpy at 298.15 K (Hartree): -360.529215
Free energy at 298.15 K (Hartree): -360.567257
Heat capacity at 298.15 K (cal/mol K): 25.03
Atomization energy at 0 K (kcal/mol): -1214.5436695001
Atomization energy at 298.15 K (kcal/mol): -1220.934221156
Atomization enthalpy at 298.15 K (kcal/mol): -1227.452784648
Atomization free energy at 298.15 K (kcal/mol): -1135.410392037