Molecule SMILES: C[NH+](CC#C)CC([O-])=O
Rotational constants A, B, C (GHz): 4.05868, 0.77891, 0.76167
Dipole moment mu (Debye): 4.7996
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1514.8841
Zero-point vibrational energy (Hartree): 0.145269
Internal energy at 0 K (Hartree): -439.068628
Internal energy at 298.15 K (Hartree): -439.058883
Enthalpy at 298.15 K (Hartree): -439.057939
Free energy at 298.15 K (Hartree): -439.103942
Heat capacity at 298.15 K (cal/mol K): 34.943
Atomization energy at 0 K (kcal/mol): -1739.7812526801
Atomization energy at 298.15 K (kcal/mol): -1749.6638919211
Atomization enthalpy at 298.15 K (kcal/mol): -1759.739803934
Atomization free energy at 298.15 K (kcal/mol): -1618.8075576241