Molecule SMILES: [NH3+]CC1=NC(=O)N=N[N-]1
Rotational constants A, B, C (GHz): 2.99962, 1.3778, 0.95776
Dipole moment mu (Debye): 7.858
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1143.7827
Zero-point vibrational energy (Hartree): 0.102126
Internal energy at 0 K (Hartree): -466.172877
Internal energy at 298.15 K (Hartree): -466.165042
Enthalpy at 298.15 K (Hartree): -466.164098
Free energy at 298.15 K (Hartree): -466.205953
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1347.4576058081
Atomization energy at 298.15 K (kcal/mol): -1354.9826937361
Atomization enthalpy at 298.15 K (kcal/mol): -1362.6866217291
Atomization free energy at 298.15 K (kcal/mol): -1250.8450651501