Molecule SMILES: NC(=[NH+]CC([O-])=O)C#C
Rotational constants A, B, C (GHz): 4.02551, 0.79829, 0.66909
Dipole moment mu (Debye): 7.2658
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1555.27
Zero-point vibrational energy (Hartree): 0.110371
Internal energy at 0 K (Hartree): -453.950171
Internal energy at 298.15 K (Hartree): -453.940755
Enthalpy at 298.15 K (Hartree): -453.939811
Free energy at 298.15 K (Hartree): -453.98525
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1517.186867637
Atomization energy at 298.15 K (kcal/mol): -1524.6096715981
Atomization enthalpy at 298.15 K (kcal/mol): -1532.906595596
Atomization free energy at 298.15 K (kcal/mol): -1415.814043705