Molecule SMILES: [NH3+]CCC1=NOC(=N)[N-]1
Rotational constants A, B, C (GHz): 6.2979, 0.78559, 0.71744
Dipole moment mu (Debye): 20.3686
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.1198
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.06
Electronic spatial extent r2 (Bohr^2): 1531.9659
Zero-point vibrational energy (Hartree): 0.13801
Internal energy at 0 K (Hartree): -451.222784
Internal energy at 298.15 K (Hartree): -451.214157
Enthalpy at 298.15 K (Hartree): -451.213213
Free energy at 298.15 K (Hartree): -451.25707
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1527.036248901
Atomization energy at 298.15 K (kcal/mol): -1536.7306354421
Atomization enthalpy at 298.15 K (kcal/mol): -1546.2135514501
Atomization free energy at 298.15 K (kcal/mol): -1411.4346583941