Molecule SMILES: CC(COC(C)=O)C#C
Rotational constants A, B, C (GHz): 3.80805, 0.76004, 0.66731
Dipole moment mu (Debye): 2.0245
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1681.2002
Zero-point vibrational energy (Hartree): 0.155255
Internal energy at 0 K (Hartree): -423.036717
Internal energy at 298.15 K (Hartree): -423.025974
Enthalpy at 298.15 K (Hartree): -423.02503
Free energy at 298.15 K (Hartree): -423.07417
Heat capacity at 298.15 K (cal/mol K): 37.082
Atomization energy at 0 K (kcal/mol): -1868.3609843251
Atomization energy at 298.15 K (kcal/mol): -1878.5065498371
Atomization enthalpy at 298.15 K (kcal/mol): -1889.175457855
Atomization free energy at 298.15 K (kcal/mol): -1742.352157053