Molecule SMILES: CC1COC(C)(O1)C#C
Rotational constants A, B, C (GHz): 2.60613, 1.31335, 1.19896
Dipole moment mu (Debye): 1.204
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1165.2028
Zero-point vibrational energy (Hartree): 0.156438
Internal energy at 0 K (Hartree): -423.002113
Internal energy at 298.15 K (Hartree): -422.992565
Enthalpy at 298.15 K (Hartree): -422.99162
Free energy at 298.15 K (Hartree): -423.038604
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -1846.6466628891
Atomization energy at 298.15 K (kcal/mol): -1857.542101656
Atomization enthalpy at 298.15 K (kcal/mol): -1868.210382165
Atomization free energy at 298.15 K (kcal/mol): -1720.0341719591