Molecule SMILES: CC1=C(N)N=NNC1=O
Rotational constants A, B, C (GHz): 2.34881, 1.90646, 1.05977
Dipole moment mu (Debye): 3.226
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1057.4418
Zero-point vibrational energy (Hartree): 0.113722
Internal energy at 0 K (Hartree): -450.151616
Internal energy at 298.15 K (Hartree): -450.143475
Enthalpy at 298.15 K (Hartree): -450.14253
Free energy at 298.15 K (Hartree): -450.184196
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1482.720308303
Atomization energy at 298.15 K (kcal/mol): -1490.94255873
Atomization enthalpy at 298.15 K (kcal/mol): -1499.238855219
Atomization free energy at 298.15 K (kcal/mol): -1379.419149214