Molecule SMILES: c1c(c2c([nH]1)[nH]nn2)O
Rotational constants A, B, C (GHz): 3.39356, 1.6809, 1.12412
Dipole moment mu (Debye): 4.7677
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 968.8985
Zero-point vibrational energy (Hartree): 0.09139
Internal energy at 0 K (Hartree): -448.914457
Internal energy at 298.15 K (Hartree): -448.906967
Enthalpy at 298.15 K (Hartree): -448.906022
Free energy at 298.15 K (Hartree): -448.947121
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1334.2435212861
Atomization energy at 298.15 K (kcal/mol): -1341.097174584
Atomization enthalpy at 298.15 K (kcal/mol): -1348.207479063
Atomization free energy at 298.15 K (kcal/mol): -1244.366034725