Molecule SMILES: c1c[nH]c2c1nc([nH]2)O
Rotational constants A, B, C (GHz): 5.31508, 1.30319, 1.04704
Dipole moment mu (Debye): 3.6712
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1050.0562
Zero-point vibrational energy (Hartree): 0.103966
Internal energy at 0 K (Hartree): -432.910028
Internal energy at 298.15 K (Hartree): -432.902734
Enthalpy at 298.15 K (Hartree): -432.90179
Free energy at 298.15 K (Hartree): -432.941582
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1480.068455269
Atomization energy at 298.15 K (kcal/mol): -1487.934280584
Atomization enthalpy at 298.15 K (kcal/mol): -1495.638208577
Atomization free energy at 298.15 K (kcal/mol): -1383.117059751