Molecule SMILES: NC=[NH+]C(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.15599, 0.87351, 0.62371
Dipole moment mu (Debye): 3.0599
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): 1671.8459
Zero-point vibrational energy (Hartree): 0.106386
Internal energy at 0 K (Hartree): -453.921194
Internal energy at 298.15 K (Hartree): -453.909317
Enthalpy at 298.15 K (Hartree): -453.908373
Free energy at 298.15 K (Hartree): -453.961549
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -1499.0035393441
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): -1400.941452896