Molecule SMILES: Cc1cc(c([nH]1)O)O
Rotational constants A, B, C (GHz): 3.77509, 1.67725, 1.17275
Dipole moment mu (Debye): 1.2954
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.1677
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 980.375
Zero-point vibrational energy (Hartree): 0.118091
Internal energy at 0 K (Hartree): -399.828661
Internal energy at 298.15 K (Hartree): -399.820309
Enthalpy at 298.15 K (Hartree): -399.819365
Free energy at 298.15 K (Hartree): -399.860964
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1493.3904713391
Atomization energy at 298.15 K (kcal/mol): -1501.480944876
Atomization enthalpy at 298.15 K (kcal/mol): -1509.778496383
Atomization free energy at 298.15 K (kcal/mol): -1393.0254268611