Molecule SMILES: NC(=[NH2+])C[N-]C(=O)C#N
Rotational constants A, B, C (GHz): 3.74355, 1.0923, 1.01775
Dipole moment mu (Debye): 4.4953
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1172.4113
Zero-point vibrational energy (Hartree): 0.11325
Internal energy at 0 K (Hartree): -450.145747
Internal energy at 298.15 K (Hartree): -450.137178
Enthalpy at 298.15 K (Hartree): -450.136234
Free energy at 298.15 K (Hartree): -450.179459
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1479.037457982
Atomization energy at 298.15 K (kcal/mol): -1486.991134557
Atomization enthalpy at 298.15 K (kcal/mol): -1495.288058555
Atomization free energy at 298.15 K (kcal/mol): -1376.446639081