Molecule SMILES: c1c[nH]c2c1cc([nH]2)O
Rotational constants A, B, C (GHz): 5.19291, 1.25722, 1.01285
Dipole moment mu (Debye): 2.0646
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.162
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1093.3619
Zero-point vibrational energy (Hartree): 0.11488
Internal energy at 0 K (Hartree): -416.843583
Internal energy at 298.15 K (Hartree): -416.835904
Enthalpy at 298.15 K (Hartree): -416.83496
Free energy at 298.15 K (Hartree): -416.875282
Heat capacity at 298.15 K (cal/mol K): 29.736
Atomization energy at 0 K (kcal/mol): -1586.9777911081
Atomization energy at 298.15 K (kcal/mol): -1595.491205711
Atomization enthalpy at 298.15 K (kcal/mol): -1603.788129709
Atomization free energy at 298.15 K (kcal/mol): -1483.740010428