Molecule SMILES: CC#CC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 5.36143, 0.56488, 0.54074
Dipole moment mu (Debye): 5.6901
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 2019.8151
Zero-point vibrational energy (Hartree): 0.146065
Internal energy at 0 K (Hartree): -439.087037
Internal energy at 298.15 K (Hartree): -439.076758
Enthalpy at 298.15 K (Hartree): -439.075814
Free energy at 298.15 K (Hartree): -439.125331
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1751.3330658611
Atomization energy at 298.15 K (kcal/mol): -1760.8806152961
Atomization enthalpy at 298.15 K (kcal/mol): -1770.956527309
Atomization free energy at 298.15 K (kcal/mol): -1632.229347625