Molecule SMILES: CNC1=CC(=N)N=NO1
Rotational constants A, B, C (GHz): 1.85062, 0.99606, 0.67777
Dipole moment mu (Debye): 3.5579
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1587.8528
Zero-point vibrational energy (Hartree): 0.106228
Internal energy at 0 K (Hartree): -450.18183
Internal energy at 298.15 K (Hartree): -450.169713
Enthalpy at 298.15 K (Hartree): -450.168769
Free energy at 298.15 K (Hartree): -450.224252
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -1501.679865229
Atomization energy at 298.15 K (kcal/mol): -1507.407139872
Atomization enthalpy at 298.15 K (kcal/mol): -1515.70406387
Atomization free energy at 298.15 K (kcal/mol): -1404.554649718