Molecule SMILES: CC1OCC(C)(O1)C#C
Rotational constants A, B, C (GHz): 2.9473, 1.17421, 1.12758
Dipole moment mu (Debye): 0.7032
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1206.1806
Zero-point vibrational energy (Hartree): 0.156643
Internal energy at 0 K (Hartree): -423.00276
Internal energy at 298.15 K (Hartree): -422.993376
Enthalpy at 298.15 K (Hartree): -422.992431
Free energy at 298.15 K (Hartree): -423.03707
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1847.0526612121
Atomization energy at 298.15 K (kcal/mol): -1858.051011455
Atomization enthalpy at 298.15 K (kcal/mol): -1868.719291964
Atomization free energy at 298.15 K (kcal/mol): -1719.0715731531