Molecule SMILES: [NH3+]C(CC#C)CC([O-])=O
Rotational constants A, B, C (GHz): 4.48461, 0.74726, 0.67466
Dipole moment mu (Debye): 5.9592
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1602.8255
Zero-point vibrational energy (Hartree): 0.146558
Internal energy at 0 K (Hartree): -439.091247
Internal energy at 298.15 K (Hartree): -439.081732
Enthalpy at 298.15 K (Hartree): -439.080788
Free energy at 298.15 K (Hartree): -439.126131
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1753.9748787511
Atomization energy at 298.15 K (kcal/mol): -1764.0018450621
Atomization enthalpy at 298.15 K (kcal/mol): -1774.077757075
Atomization free energy at 298.15 K (kcal/mol): -1632.7313548251