Molecule SMILES: C[NH+]=C(N)C#CC([O-])=O
Rotational constants A, B, C (GHz): 4.65236, 0.60724, 0.59174
Dipole moment mu (Debye): 15.7709
Isotropic polarizability alpha (Bohr^3): 91.79
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1249
Electronic spatial extent r2 (Bohr^2): 1859.7209
Zero-point vibrational energy (Hartree): 0.10994
Internal energy at 0 K (Hartree): -453.917607
Internal energy at 298.15 K (Hartree): -453.906925
Enthalpy at 298.15 K (Hartree): -453.905981
Free energy at 298.15 K (Hartree): -453.95556
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -1496.752664561
Atomization energy at 298.15 K (kcal/mol): -1503.3810421281
Atomization enthalpy at 298.15 K (kcal/mol): -1511.677966126
Atomization free energy at 298.15 K (kcal/mol): -1397.183301495