Molecule SMILES: [NH3+]CCC(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.23583, 1.272, 0.85491
Dipole moment mu (Debye): 6.8342
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1327.0266
Zero-point vibrational energy (Hartree): 0.146681
Internal energy at 0 K (Hartree): -439.081376
Internal energy at 298.15 K (Hartree): -439.071856
Enthalpy at 298.15 K (Hartree): -439.070911
Free energy at 298.15 K (Hartree): -439.116189
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1747.7807374121
Atomization energy at 298.15 K (kcal/mol): -1757.8045661781
Atomization enthalpy at 298.15 K (kcal/mol): -1767.8798506821
Atomization free energy at 298.15 K (kcal/mol): -1626.4926603471