Molecule SMILES: [NH3+]CC#CCC([O-])=O
Rotational constants A, B, C (GHz): 2.77431, 0.74505, 0.58914
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1801.5819
Zero-point vibrational energy (Hartree): 0.108739
Internal energy at 0 K (Hartree): -399.803754
Internal energy at 298.15 K (Hartree): -399.790444
Enthalpy at 298.15 K (Hartree): -399.7895
Free energy at 298.15 K (Hartree): -399.848588
Heat capacity at 298.15 K (cal/mol K): 38.699
Atomization energy at 0 K (kcal/mol): -1477.7611046761
Atomization energy at 298.15 K (kcal/mol): -1482.7403885911
Atomization enthalpy at 298.15 K (kcal/mol): -1491.037940098
Atomization free energy at 298.15 K (kcal/mol): -1385.2593754771