Molecule SMILES: OC1=C(OC=N)N=NN1
Rotational constants A, B, C (GHz): 3.51485, 1.14953, 0.87315
Dipole moment mu (Debye): 2.7794
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1217.5194
Zero-point vibrational energy (Hartree): 0.089693
Internal energy at 0 K (Hartree): -486.04293
Internal energy at 298.15 K (Hartree): -486.03496
Enthalpy at 298.15 K (Hartree): -486.034015
Free energy at 298.15 K (Hartree): -486.076479
Heat capacity at 298.15 K (cal/mol K): 28.091
Atomization energy at 0 K (kcal/mol): -1278.1856322801
Atomization energy at 298.15 K (kcal/mol): -1284.737453749
Atomization enthalpy at 298.15 K (kcal/mol): -1291.847758228
Atomization free energy at 298.15 K (kcal/mol): -1188.607467512