Molecule SMILES: CC#CC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.77064, 1.14458, 0.9231
Dipole moment mu (Debye): 5.1819
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1230.7044
Zero-point vibrational energy (Hartree): 0.11769
Internal energy at 0 K (Hartree): -399.804601
Internal energy at 298.15 K (Hartree): -399.795559
Enthalpy at 298.15 K (Hartree): -399.794615
Free energy at 298.15 K (Hartree): -399.840104
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1478.2926047991
Atomization energy at 298.15 K (kcal/mol): -1485.9500971261
Atomization enthalpy at 298.15 K (kcal/mol): -1494.247648633
Atomization free energy at 298.15 K (kcal/mol): -1379.935589121