Molecule SMILES: NC(=[NH2+])C(CC#C)=N[O-]
Rotational constants A, B, C (GHz): 1.99242, 1.46786, 0.8902
Dipole moment mu (Debye): 6.2196
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1378
Electronic spatial extent r2 (Bohr^2): 1253.543
Zero-point vibrational energy (Hartree): 0.122217
Internal energy at 0 K (Hartree): -433.99277
Internal energy at 298.15 K (Hartree): -433.983351
Enthalpy at 298.15 K (Hartree): -433.982407
Free energy at 298.15 K (Hartree): -434.026898
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1531.6471850331
Atomization energy at 298.15 K (kcal/mol): -1539.9566592111
Atomization enthalpy at 298.15 K (kcal/mol): -1548.846579214
Atomization free energy at 298.15 K (kcal/mol): -1422.9400359091