Molecule SMILES: CC([NH3+])C1=N[N-]C(=N)O1
Rotational constants A, B, C (GHz): 3.17068, 0.6173, 0.58763
Dipole moment mu (Debye): 5.0898
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.1443
Electronic spatial extent r2 (Bohr^2): 1977.5463
Zero-point vibrational energy (Hartree): 0.131197
Internal energy at 0 K (Hartree): -451.307683
Internal energy at 298.15 K (Hartree): -451.296224
Enthalpy at 298.15 K (Hartree): -451.29528
Free energy at 298.15 K (Hartree): -451.348241
Heat capacity at 298.15 K (cal/mol K): 36.779
Atomization energy at 0 K (kcal/mol): -1580.311135492
Atomization energy at 298.15 K (kcal/mol): -1588.2284165451
Atomization enthalpy at 298.15 K (kcal/mol): -1597.7113325531
Atomization free energy at 298.15 K (kcal/mol): -1468.6452814331