Molecule SMILES: NC1=N[N-]C(=[NH2+])N=C1N
Rotational constants A, B, C (GHz): 3.22083, 1.47181, 1.01459
Dipole moment mu (Debye): 3.432
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1102.6696
Zero-point vibrational energy (Hartree): 0.115803
Internal energy at 0 K (Hartree): -446.345685
Internal energy at 298.15 K (Hartree): -446.337821
Enthalpy at 298.15 K (Hartree): -446.336877
Free energy at 298.15 K (Hartree): -446.377533
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1443.625242585
Atomization energy at 298.15 K (kcal/mol): -1452.020685496
Atomization enthalpy at 298.15 K (kcal/mol): -1460.317609494
Atomization free energy at 298.15 K (kcal/mol): -1339.504556742