Molecule SMILES: NC(=[NH2+])C(CC#N)=N[O-]
Rotational constants A, B, C (GHz): 1.99886, 1.49604, 0.8968
Dipole moment mu (Debye): 5.6163
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1398
Electronic spatial extent r2 (Bohr^2): 1220.5867
Zero-point vibrational energy (Hartree): 0.111747
Internal energy at 0 K (Hartree): -450.101916
Internal energy at 298.15 K (Hartree): -450.092781
Enthalpy at 298.15 K (Hartree): -450.091837
Free energy at 298.15 K (Hartree): -450.136013
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1451.533111003
Atomization energy at 298.15 K (kcal/mol): -1459.131617484
Atomization enthalpy at 298.15 K (kcal/mol): -1467.428541482
Atomization free energy at 298.15 K (kcal/mol): -1349.183883067