Molecule SMILES: C[NH+](C)CC#CC([O-])=O
Rotational constants A, B, C (GHz): 3.72343, 0.84281, 0.71491
Dipole moment mu (Debye): 13.0411
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1548.1462
Zero-point vibrational energy (Hartree): 0.139657
Internal energy at 0 K (Hartree): -438.981629
Internal energy at 298.15 K (Hartree): -438.97269
Enthalpy at 298.15 K (Hartree): -438.971745
Free energy at 298.15 K (Hartree): -439.014675
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -1685.1885971891
Atomization energy at 298.15 K (kcal/mol): -1695.5770086841
Atomization enthalpy at 298.15 K (kcal/mol): -1705.652293188
Atomization free energy at 298.15 K (kcal/mol): -1562.7917117211