Molecule SMILES: c1cc(nc(c1)O)O
Rotational constants A, B, C (GHz): 3.7085, 2.01237, 1.3045
Dipole moment mu (Debye): 0.4018
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 856.5485
Zero-point vibrational energy (Hartree): 0.098209
Internal energy at 0 K (Hartree): -398.68442
Internal energy at 298.15 K (Hartree): -398.678245
Enthalpy at 298.15 K (Hartree): -398.6773
Free energy at 298.15 K (Hartree): -398.714545
Heat capacity at 298.15 K (cal/mol K): 24.477
Atomization energy at 0 K (kcal/mol): -1403.2205655841
Atomization energy at 298.15 K (kcal/mol): -1410.9000207261
Atomization enthalpy at 298.15 K (kcal/mol): -1418.010952714
Atomization free energy at 298.15 K (kcal/mol): -1314.859768276