Molecule SMILES: CC([NH3+])CC#CC([O-])=O
Rotational constants A, B, C (GHz): 4.39933, 0.62007, 0.55847
Dipole moment mu (Debye): 6.9031
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1936.7114
Zero-point vibrational energy (Hartree): 0.145877
Internal energy at 0 K (Hartree): -439.086345
Internal energy at 298.15 K (Hartree): -439.076005
Enthalpy at 298.15 K (Hartree): -439.075061
Free energy at 298.15 K (Hartree): -439.123666
Heat capacity at 298.15 K (cal/mol K): 36.014
Atomization energy at 0 K (kcal/mol): -1750.8988296331
Atomization energy at 298.15 K (kcal/mol): -1760.4081010191
Atomization enthalpy at 298.15 K (kcal/mol): -1770.4840130321
Atomization free energy at 298.15 K (kcal/mol): -1631.1845451401