Molecule SMILES: [NH3+]CCC#CC([O-])=O
Rotational constants A, B, C (GHz): 4.27296, 1.16857, 0.94565
Dipole moment mu (Debye): 7.5445
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1172.6119
Zero-point vibrational energy (Hartree): 0.118944
Internal energy at 0 K (Hartree): -399.792041
Internal energy at 298.15 K (Hartree): -399.783546
Enthalpy at 298.15 K (Hartree): -399.782601
Free energy at 298.15 K (Hartree): -399.825855
Heat capacity at 298.15 K (cal/mol K): 29.515
Atomization energy at 0 K (kcal/mol): -1470.4110917591
Atomization energy at 298.15 K (kcal/mol): -1478.4118315091
Atomization enthalpy at 298.15 K (kcal/mol): -1486.708755507
Atomization free energy at 298.15 K (kcal/mol): -1370.9942133801