Molecule SMILES: [NH3+]CC(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.62058, 1.85249, 1.13088
Dipole moment mu (Debye): 6.3031
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1004.7084
Zero-point vibrational energy (Hartree): 0.118144
Internal energy at 0 K (Hartree): -399.794197
Internal energy at 298.15 K (Hartree): -399.785921
Enthalpy at 298.15 K (Hartree): -399.784977
Free energy at 298.15 K (Hartree): -399.827098
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1471.7640011631
Atomization energy at 298.15 K (kcal/mol): -1479.9021653841
Atomization enthalpy at 298.15 K (kcal/mol): -1488.1997168911
Atomization free energy at 298.15 K (kcal/mol): -1371.7742070671