Molecule SMILES: C#CC(=O)OC1COC1
Rotational constants A, B, C (GHz): 4.63665, 0.88317, 0.80248
Dipole moment mu (Debye): 2.094
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1379.7141
Zero-point vibrational energy (Hartree): 0.110413
Internal energy at 0 K (Hartree): -457.72291
Internal energy at 298.15 K (Hartree): -457.71421
Enthalpy at 298.15 K (Hartree): -457.713266
Free energy at 298.15 K (Hartree): -457.757769
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -1535.4536546271
Atomization energy at 298.15 K (kcal/mol): -1543.326382541
Atomization enthalpy at 298.15 K (kcal/mol): -1551.623306539
Atomization free energy at 298.15 K (kcal/mol): -1434.302968881