Molecule SMILES: CC(O)(CO)C(O)C#C
Rotational constants A, B, C (GHz): 2.81128, 1.11571, 0.97847
Dipole moment mu (Debye): 1.5764
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1264.678
Zero-point vibrational energy (Hartree): 0.154565
Internal energy at 0 K (Hartree): -460.115081
Internal energy at 298.15 K (Hartree): -460.104223
Enthalpy at 298.15 K (Hartree): -460.103279
Free energy at 298.15 K (Hartree): -460.150321
Heat capacity at 298.15 K (cal/mol K): 39.928
Atomization energy at 0 K (kcal/mol): -1780.8592468381
Atomization energy at 298.15 K (kcal/mol): -1790.932021306
Atomization enthalpy at 298.15 K (kcal/mol): -1801.6009293241
Atomization free energy at 298.15 K (kcal/mol): -1653.205718477