Molecule SMILES: [NH3+]CCOC1=CN=N[N-]1
Rotational constants A, B, C (GHz): 3.63294, 1.12893, 0.89356
Dipole moment mu (Debye): 7.6118
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1263.8502
Zero-point vibrational energy (Hartree): 0.138358
Internal energy at 0 K (Hartree): -451.302781
Internal energy at 298.15 K (Hartree): -451.294632
Enthalpy at 298.15 K (Hartree): -451.293688
Free energy at 298.15 K (Hartree): -451.33619
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1577.235086374
Atomization energy at 298.15 K (kcal/mol): -1587.229422217
Atomization enthalpy at 298.15 K (kcal/mol): -1596.712338225
Atomization free energy at 298.15 K (kcal/mol): -1461.083170474