Molecule SMILES: CC([NH3+])(CC#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.94835, 1.05929, 1.01016
Dipole moment mu (Debye): 4.6665
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1249.2246
Zero-point vibrational energy (Hartree): 0.145505
Internal energy at 0 K (Hartree): -439.091343
Internal energy at 298.15 K (Hartree): -439.081548
Enthalpy at 298.15 K (Hartree): -439.080604
Free energy at 298.15 K (Hartree): -439.125986
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -1754.0351196151
Atomization energy at 298.15 K (kcal/mol): -1763.8863834061
Atomization enthalpy at 298.15 K (kcal/mol): -1773.9622954191
Atomization free energy at 298.15 K (kcal/mol): -1632.6403660201