Molecule SMILES: [NH3+]C1COC2=C1N=N[N-]2
Rotational constants A, B, C (GHz): 2.97885, 1.04051, 0.93966
Dipole moment mu (Debye): 7.3722
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1299.3308
Zero-point vibrational energy (Hartree): 0.110218
Internal energy at 0 K (Hartree): -450.070438
Internal energy at 298.15 K (Hartree): -450.06089
Enthalpy at 298.15 K (Hartree): -450.059946
Free energy at 298.15 K (Hartree): -450.107492
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1431.7803827011
Atomization energy at 298.15 K (kcal/mol): -1439.119727965
Atomization enthalpy at 298.15 K (kcal/mol): -1447.4166519631
Atomization free energy at 298.15 K (kcal/mol): -1331.286698878