Molecule SMILES: CN=C1C=N[N-]C(N)=[NH+]1
Rotational constants A, B, C (GHz): 3.82913, 1.18176, 0.90898
Dipole moment mu (Debye): 3.6241
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1241.3152
Zero-point vibrational energy (Hartree): 0.125713
Internal energy at 0 K (Hartree): -430.253529
Internal energy at 298.15 K (Hartree): -430.245106
Enthalpy at 298.15 K (Hartree): -430.244161
Free energy at 298.15 K (Hartree): -430.286723
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1534.400694525
Atomization energy at 298.15 K (kcal/mol): -1543.334540158
Atomization enthalpy at 298.15 K (kcal/mol): -1552.223832652
Atomization free energy at 298.15 K (kcal/mol): -1424.747261829