Molecule SMILES: c1nnc2n1nc([nH]2)O
Rotational constants A, B, C (GHz): 5.66081, 1.36176, 1.0977
Dipole moment mu (Debye): 5.8091
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 977.8832
Zero-point vibrational energy (Hartree): 0.080851
Internal energy at 0 K (Hartree): -464.985299
Internal energy at 298.15 K (Hartree): -464.978938
Enthalpy at 298.15 K (Hartree): -464.977994
Free energy at 298.15 K (Hartree): -465.015937
Heat capacity at 298.15 K (cal/mol K): 24.48
Atomization energy at 0 K (kcal/mol): -1230.09334252
Atomization energy at 298.15 K (kcal/mol): -1236.766273226
Atomization enthalpy at 298.15 K (kcal/mol): -1243.284209209
Atomization free energy at 298.15 K (kcal/mol): -1145.321896692