Molecule SMILES: [O-]C(=O)C(NC=[NH2+])C#C
Rotational constants A, B, C (GHz): 2.1555, 0.87361, 0.62372
Dipole moment mu (Debye): 3.0598
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.1528
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1385
Electronic spatial extent r2 (Bohr^2): 1671.8243
Zero-point vibrational energy (Hartree): 0.106388
Internal energy at 0 K (Hartree): -453.921192
Internal energy at 298.15 K (Hartree): -453.909317
Enthalpy at 298.15 K (Hartree): -453.908373
Free energy at 298.15 K (Hartree): -453.961545
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -1499.0022843261
Atomization energy at 298.15 K (kcal/mol): -1504.882043656
Atomization enthalpy at 298.15 K (kcal/mol): -1513.178967654
Atomization free energy at 298.15 K (kcal/mol): -1400.9389428601