Molecule SMILES: NC1=CC(OC=N)=NN1
Rotational constants A, B, C (GHz): 7.18225, 0.83537, 0.75177
Dipole moment mu (Debye): 5.5468
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1430.9439
Zero-point vibrational energy (Hartree): 0.113969
Internal energy at 0 K (Hartree): -450.136309
Internal energy at 298.15 K (Hartree): -450.127749
Enthalpy at 298.15 K (Hartree): -450.126805
Free energy at 298.15 K (Hartree): -450.170125
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1473.11502804
Atomization energy at 298.15 K (kcal/mol): -1481.074352196
Atomization enthalpy at 298.15 K (kcal/mol): -1489.371276194
Atomization free energy at 298.15 K (kcal/mol): -1370.589470075