Molecule SMILES: CC1(C)COC1(C)C#C
Rotational constants A, B, C (GHz): 2.13822, 1.48599, 1.32643
Dipole moment mu (Debye): 1.8597
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1138.2179
Zero-point vibrational energy (Hartree): 0.178807
Internal energy at 0 K (Hartree): -387.047081
Internal energy at 298.15 K (Hartree): -387.036988
Enthalpy at 298.15 K (Hartree): -387.036044
Free energy at 298.15 K (Hartree): -387.081388
Heat capacity at 298.15 K (cal/mol K): 38.48
Atomization energy at 0 K (kcal/mol): -2011.19772045
Atomization energy at 298.15 K (kcal/mol): -2023.5288998091
Atomization enthalpy at 298.15 K (kcal/mol): -2035.383799837
Atomization free energy at 298.15 K (kcal/mol): -1870.099811764