Molecule SMILES: [NH3+]CC#CC#CC([O-])=O
Rotational constants A, B, C (GHz): 5.74161, 0.49141, 0.45509
Dipole moment mu (Debye): 22.6486
Isotropic polarizability alpha (Bohr^3): 115.66
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1065
Electronic spatial extent r2 (Bohr^2): 2250.0576
Zero-point vibrational energy (Hartree): 0.098441
Internal energy at 0 K (Hartree): -436.565876
Internal energy at 298.15 K (Hartree): -436.55563
Enthalpy at 298.15 K (Hartree): -436.554685
Free energy at 298.15 K (Hartree): -436.603654
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1424.9850877401
Atomization energy at 298.15 K (kcal/mol): -1430.9991339961
Atomization enthalpy at 298.15 K (kcal/mol): -1438.7024344801
Atomization free energy at 298.15 K (kcal/mol): -1332.2994984041