Molecule SMILES: c1c(oc2n1nnn2)N
Rotational constants A, B, C (GHz): 5.6685, 1.3679, 1.10328
Dipole moment mu (Debye): 7.9262
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 983.5737
Zero-point vibrational energy (Hartree): 0.079763
Internal energy at 0 K (Hartree): -464.952391
Internal energy at 298.15 K (Hartree): -464.945841
Enthalpy at 298.15 K (Hartree): -464.944897
Free energy at 298.15 K (Hartree): -464.983279
Heat capacity at 298.15 K (cal/mol K): 24.793
Atomization energy at 0 K (kcal/mol): -1209.443276348
Atomization energy at 298.15 K (kcal/mol): -1215.997607853
Atomization enthalpy at 298.15 K (kcal/mol): -1222.515543836
Atomization free energy at 298.15 K (kcal/mol): -1124.82870777