Molecule SMILES: CNc1cc(c([nH]1)O)O
Rotational constants A, B, C (GHz): 3.3671, 1.05263, 0.85031
Dipole moment mu (Debye): 1.5691
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.1668
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1343.41
Zero-point vibrational energy (Hartree): 0.135458
Internal energy at 0 K (Hartree): -455.15293
Internal energy at 298.15 K (Hartree): -455.143399
Enthalpy at 298.15 K (Hartree): -455.142455
Free energy at 298.15 K (Hartree): -455.187459
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -1644.0773450541
Atomization energy at 298.15 K (kcal/mol): -1653.205090968
Atomization enthalpy at 298.15 K (kcal/mol): -1662.688006976
Atomization free energy at 298.15 K (kcal/mol): -1528.9884294