Molecule SMILES: [NH3+]C(CCC([O-])=O)C#C
Rotational constants A, B, C (GHz): 4.18747, 0.79615, 0.70717
Dipole moment mu (Debye): 6.3915
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1541.0578
Zero-point vibrational energy (Hartree): 0.146875
Internal energy at 0 K (Hartree): -439.086396
Internal energy at 298.15 K (Hartree): -439.076874
Enthalpy at 298.15 K (Hartree): -439.07593
Free energy at 298.15 K (Hartree): -439.121404
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -1750.930832592
Atomization energy at 298.15 K (kcal/mol): -1760.9534063401
Atomization enthalpy at 298.15 K (kcal/mol): -1771.0293183531
Atomization free energy at 298.15 K (kcal/mol): -1629.7651197821