Molecule SMILES: c1c(c(c(o1)O)N)N
Rotational constants A, B, C (GHz): 3.3806, 2.0319, 1.27816
Dipole moment mu (Debye): 0.8452
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 887.195
Zero-point vibrational energy (Hartree): 0.107748
Internal energy at 0 K (Hartree): -415.867613
Internal energy at 298.15 K (Hartree): -415.859558
Enthalpy at 298.15 K (Hartree): -415.858614
Free energy at 298.15 K (Hartree): -415.899554
Heat capacity at 298.15 K (cal/mol K): 29.736
Atomization energy at 0 K (kcal/mol): -1369.229030563
Atomization energy at 298.15 K (kcal/mol): -1376.61669402
Atomization enthalpy at 298.15 K (kcal/mol): -1384.321249522
Atomization free energy at 298.15 K (kcal/mol): -1275.014201794