Molecule SMILES: CC1(CO)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.9193, 1.07802, 0.9955
Dipole moment mu (Debye): 2.3758
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1272.3875
Zero-point vibrational energy (Hartree): 0.155179
Internal energy at 0 K (Hartree): -422.970102
Internal energy at 298.15 K (Hartree): -422.959552
Enthalpy at 298.15 K (Hartree): -422.958608
Free energy at 298.15 K (Hartree): -423.005326
Heat capacity at 298.15 K (cal/mol K): 38.213
Atomization energy at 0 K (kcal/mol): -1826.5594722901
Atomization energy at 298.15 K (kcal/mol): -1836.826147039
Atomization enthalpy at 298.15 K (kcal/mol): -1847.4950550571
Atomization free energy at 298.15 K (kcal/mol): -1699.151927457