Molecule SMILES: CC(CC#C)OC(C)=O
Rotational constants A, B, C (GHz): 2.10648, 1.15637, 0.86359
Dipole moment mu (Debye): 1.7374
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1405.6156
Zero-point vibrational energy (Hartree): 0.15487
Internal energy at 0 K (Hartree): -423.040582
Internal energy at 298.15 K (Hartree): -423.029864
Enthalpy at 298.15 K (Hartree): -423.02892
Free energy at 298.15 K (Hartree): -423.077844
Heat capacity at 298.15 K (cal/mol K): 37.251
Atomization energy at 0 K (kcal/mol): -1870.78630661
Atomization energy at 298.15 K (kcal/mol): -1880.947559847
Atomization enthalpy at 298.15 K (kcal/mol): -1891.6164678651
Atomization free energy at 298.15 K (kcal/mol): -1744.6576251191