Molecule SMILES: NC(=[NH2+])CC(=N[O-])C#N
Rotational constants A, B, C (GHz): 2.84528, 1.0462, 0.7692
Dipole moment mu (Debye): 9.3769
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1378.6905
Zero-point vibrational energy (Hartree): 0.111963
Internal energy at 0 K (Hartree): -450.091038
Internal energy at 298.15 K (Hartree): -450.08178
Enthalpy at 298.15 K (Hartree): -450.080835
Free energy at 298.15 K (Hartree): -450.126409
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1444.707068101
Atomization energy at 298.15 K (kcal/mol): -1452.228390975
Atomization enthalpy at 298.15 K (kcal/mol): -1460.524687464
Atomization free energy at 298.15 K (kcal/mol): -1343.1572866311