Molecule SMILES: CN=C1N=C[N-]C(N)=[NH+]1
Rotational constants A, B, C (GHz): 3.97213, 1.18712, 0.9195
Dipole moment mu (Debye): 4.6106
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1230.6809
Zero-point vibrational energy (Hartree): 0.126712
Internal energy at 0 K (Hartree): -430.301781
Internal energy at 298.15 K (Hartree): -430.293382
Enthalpy at 298.15 K (Hartree): -430.292438
Free energy at 298.15 K (Hartree): -430.334987
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1564.679258793
Atomization energy at 298.15 K (kcal/mol): -1573.628164642
Atomization enthalpy at 298.15 K (kcal/mol): -1582.518084645
Atomization free energy at 298.15 K (kcal/mol): -1455.033356205