Molecule SMILES: CC([NH2+]CC([O-])=O)C#C
Rotational constants A, B, C (GHz): 2.76031, 0.95388, 0.78043
Dipole moment mu (Debye): 5.1655
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1455.5307
Zero-point vibrational energy (Hartree): 0.145826
Internal energy at 0 K (Hartree): -439.079713
Internal energy at 298.15 K (Hartree): -439.069934
Enthalpy at 298.15 K (Hartree): -439.06899
Free energy at 298.15 K (Hartree): -439.115343
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1746.7371899451
Atomization energy at 298.15 K (kcal/mol): -1756.5984938801
Atomization enthalpy at 298.15 K (kcal/mol): -1766.674405893
Atomization free energy at 298.15 K (kcal/mol): -1625.9617877331