Molecule SMILES: ON=C1C=CNC1=N
Rotational constants A, B, C (GHz): 3.64961, 1.91681, 1.25682
Dipole moment mu (Debye): 3.5563
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1453
Electronic spatial extent r2 (Bohr^2): 886.9405
Zero-point vibrational energy (Hartree): 0.096208
Internal energy at 0 K (Hartree): -394.754336
Internal energy at 298.15 K (Hartree): -394.747078
Enthalpy at 298.15 K (Hartree): -394.746134
Free energy at 298.15 K (Hartree): -394.786368
Heat capacity at 298.15 K (cal/mol K): 26.477
Atomization energy at 0 K (kcal/mol): -1286.2183749891
Atomization energy at 298.15 K (kcal/mol): -1293.217610375
Atomization enthalpy at 298.15 K (kcal/mol): -1300.329169872
Atomization free energy at 298.15 K (kcal/mol): -1198.694047178