Molecule SMILES: CC([NH3+])(CC([O-])=O)C#C
Rotational constants A, B, C (GHz): 3.04168, 1.02882, 0.94212
Dipole moment mu (Debye): 5.9192
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1289.3678
Zero-point vibrational energy (Hartree): 0.145718
Internal energy at 0 K (Hartree): -439.090453
Internal energy at 298.15 K (Hartree): -439.080854
Enthalpy at 298.15 K (Hartree): -439.07991
Free energy at 298.15 K (Hartree): -439.124661
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -1753.4766366051
Atomization energy at 298.15 K (kcal/mol): -1763.4508921601
Atomization enthalpy at 298.15 K (kcal/mol): -1773.5268041731
Atomization free energy at 298.15 K (kcal/mol): -1631.8089165951