Molecule SMILES: CC([NH3+])C(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 1.82097, 1.6619, 0.90264
Dipole moment mu (Debye): 6.3774
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1260.3929
Zero-point vibrational energy (Hartree): 0.145784
Internal energy at 0 K (Hartree): -439.086209
Internal energy at 298.15 K (Hartree): -439.07659
Enthalpy at 298.15 K (Hartree): -439.075646
Free energy at 298.15 K (Hartree): -439.120848
Heat capacity at 298.15 K (cal/mol K): 35.609
Atomization energy at 0 K (kcal/mol): -1750.8134884091
Atomization energy at 298.15 K (kcal/mol): -1760.7751937841
Atomization enthalpy at 298.15 K (kcal/mol): -1770.8511057971
Atomization free energy at 298.15 K (kcal/mol): -1629.4162247781