Molecule SMILES: [NH2+]=C1O[C-](C=C1)C#N
Rotational constants A, B, C (GHz): 6.02118, 1.41147, 1.14455
Dipole moment mu (Debye): 6.2506
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 951.6972
Zero-point vibrational energy (Hartree): 0.085426
Internal energy at 0 K (Hartree): -377.565539
Internal energy at 298.15 K (Hartree): -377.558737
Enthalpy at 298.15 K (Hartree): -377.557793
Free energy at 298.15 K (Hartree): -377.596462
Heat capacity at 298.15 K (cal/mol K): 25.183
Atomization energy at 0 K (kcal/mol): -1316.693349574
Atomization energy at 298.15 K (kcal/mol): -1323.090803829
Atomization enthalpy at 298.15 K (kcal/mol): -1329.609367321
Atomization free energy at 298.15 K (kcal/mol): -1235.466702087