Molecule SMILES: CC#CC(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.53075, 0.96715, 0.72347
Dipole moment mu (Debye): 6.1326
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1556.0779
Zero-point vibrational energy (Hartree): 0.146435
Internal energy at 0 K (Hartree): -439.094793
Internal energy at 298.15 K (Hartree): -439.084628
Enthalpy at 298.15 K (Hartree): -439.083684
Free energy at 298.15 K (Hartree): -439.131657
Heat capacity at 298.15 K (cal/mol K): 35.172
Atomization energy at 0 K (kcal/mol): -1756.2000256651
Atomization energy at 298.15 K (kcal/mol): -1765.8191111261
Atomization enthalpy at 298.15 K (kcal/mol): -1775.895023139
Atomization free energy at 298.15 K (kcal/mol): -1636.1989695591