Molecule SMILES: CNC1=C(N=NO1)C#C
Rotational constants A, B, C (GHz): 2.24797, 1.35836, 0.85128
Dipole moment mu (Debye): 3.8507
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1274.8422
Zero-point vibrational energy (Hartree): 0.097849
Internal energy at 0 K (Hartree): -432.839923
Internal energy at 298.15 K (Hartree): -432.830146
Enthalpy at 298.15 K (Hartree): -432.829202
Free energy at 298.15 K (Hartree): -432.875337
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1436.076936824
Atomization energy at 298.15 K (kcal/mol): -1442.384657292
Atomization enthalpy at 298.15 K (kcal/mol): -1450.088585285
Atomization free energy at 298.15 K (kcal/mol): -1341.547726046