Molecule SMILES: [NH3+]CCOC1=NC=N[N-]1
Rotational constants A, B, C (GHz): 3.69547, 1.13528, 0.9017
Dipole moment mu (Debye): 8.8616
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1255.6404
Zero-point vibrational energy (Hartree): 0.138517
Internal energy at 0 K (Hartree): -451.323832
Internal energy at 298.15 K (Hartree): -451.315704
Enthalpy at 298.15 K (Hartree): -451.31476
Free energy at 298.15 K (Hartree): -451.357219
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1590.444778333
Atomization energy at 298.15 K (kcal/mol): -1600.452291865
Atomization enthalpy at 298.15 K (kcal/mol): -1609.935207873
Atomization free energy at 298.15 K (kcal/mol): -1474.279057235