Molecule SMILES: CC#CC(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.46429, 0.97161, 0.86266
Dipole moment mu (Debye): 4.8472
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1429.6994
Zero-point vibrational energy (Hartree): 0.130963
Internal energy at 0 K (Hartree): -458.934099
Internal energy at 298.15 K (Hartree): -458.923199
Enthalpy at 298.15 K (Hartree): -458.922255
Free energy at 298.15 K (Hartree): -458.971727
Heat capacity at 298.15 K (cal/mol K): 36.862
Atomization energy at 0 K (kcal/mol): -1667.6340329141
Atomization energy at 298.15 K (kcal/mol): -1675.903346516
Atomization enthalpy at 298.15 K (kcal/mol): -1685.3862625241
Atomization free energy at 298.15 K (kcal/mol): -1554.849957817