Molecule SMILES: CC(C[NH3+])C#CC([O-])=O
Rotational constants A, B, C (GHz): 2.9601, 0.88591, 0.70545
Dipole moment mu (Debye): 17.5494
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1251
Electronic spatial extent r2 (Bohr^2): 1561.079
Zero-point vibrational energy (Hartree): 0.14634
Internal energy at 0 K (Hartree): -438.986505
Internal energy at 298.15 K (Hartree): -438.976248
Enthalpy at 298.15 K (Hartree): -438.975304
Free energy at 298.15 K (Hartree): -439.022627
Heat capacity at 298.15 K (cal/mol K): 35.507
Atomization energy at 0 K (kcal/mol): -1688.2483310731
Atomization energy at 298.15 K (kcal/mol): -1697.8096857061
Atomization enthalpy at 298.15 K (kcal/mol): -1707.8855977191
Atomization free energy at 298.15 K (kcal/mol): -1567.7816632891