Molecule SMILES: [NH3+]CC#CC(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.35699, 0.7462, 0.64458
Dipole moment mu (Debye): 4.3587
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1691.3732
Zero-point vibrational energy (Hartree): 0.122596
Internal energy at 0 K (Hartree): -475.007347
Internal energy at 298.15 K (Hartree): -474.997415
Enthalpy at 298.15 K (Hartree): -474.99647
Free energy at 298.15 K (Hartree): -475.044156
Heat capacity at 298.15 K (cal/mol K): 34.295
Atomization energy at 0 K (kcal/mol): -1564.9936408021
Atomization energy at 298.15 K (kcal/mol): -1572.9812028631
Atomization enthalpy at 298.15 K (kcal/mol): -1581.8704953571
Atomization free energy at 298.15 K (kcal/mol): -1458.073009801