Molecule SMILES: CC1OCC(O)C1C#C
Rotational constants A, B, C (GHz): 2.40669, 1.49939, 1.2065
Dipole moment mu (Debye): 1.8963
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1101.9412
Zero-point vibrational energy (Hartree): 0.158254
Internal energy at 0 K (Hartree): -422.997393
Internal energy at 298.15 K (Hartree): -422.9883
Enthalpy at 298.15 K (Hartree): -422.987356
Free energy at 298.15 K (Hartree): -423.030998
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1843.684820409
Atomization energy at 298.15 K (kcal/mol): -1854.865775771
Atomization enthalpy at 298.15 K (kcal/mol): -1865.534683789
Atomization free energy at 298.15 K (kcal/mol): -1715.261338505