Molecule SMILES: CC1(COC(=O)C1)C#C
Rotational constants A, B, C (GHz): 3.41305, 1.10572, 1.08659
Dipole moment mu (Debye): 3.8807
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1171.8441
Zero-point vibrational energy (Hartree): 0.134804
Internal energy at 0 K (Hartree): -421.84285
Internal energy at 298.15 K (Hartree): -421.834272
Enthalpy at 298.15 K (Hartree): -421.833327
Free energy at 298.15 K (Hartree): -421.875939
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1747.0503169361
Atomization energy at 298.15 K (kcal/mol): -1756.777333945
Atomization enthalpy at 298.15 K (kcal/mol): -1766.259622444
Atomization free energy at 298.15 K (kcal/mol): -1631.67400216