Molecule SMILES: CC(=[NH2+])NC1=CN=N[N-]1
Rotational constants A, B, C (GHz): 4.74496, 0.99183, 0.82477
Dipole moment mu (Debye): 13.7163
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1319.8832
Zero-point vibrational energy (Hartree): 0.125318
Internal energy at 0 K (Hartree): -430.218489
Internal energy at 298.15 K (Hartree): -430.209942
Enthalpy at 298.15 K (Hartree): -430.208998
Free energy at 298.15 K (Hartree): -430.252236
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1512.412779165
Atomization energy at 298.15 K (kcal/mol): -1521.2688136821
Atomization enthalpy at 298.15 K (kcal/mol): -1530.158733685
Atomization free energy at 298.15 K (kcal/mol): -1403.106358946