Molecule SMILES: CC#CC1(CO1)C(C)=O
Rotational constants A, B, C (GHz): 2.74667, 1.05155, 0.83027
Dipole moment mu (Debye): 1.5933
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1422.8767
Zero-point vibrational energy (Hartree): 0.131479
Internal energy at 0 K (Hartree): -421.796838
Internal energy at 298.15 K (Hartree): -421.786608
Enthalpy at 298.15 K (Hartree): -421.785664
Free energy at 298.15 K (Hartree): -421.833926
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -1718.1773728281
Atomization energy at 298.15 K (kcal/mol): -1726.8677449691
Atomization enthalpy at 298.15 K (kcal/mol): -1736.350660977
Atomization free energy at 298.15 K (kcal/mol): -1605.3104665431