Molecule SMILES: CC#CC1COC1C
Rotational constants A, B, C (GHz): 4.01882, 1.15786, 0.98964
Dipole moment mu (Debye): 1.8907
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1227.6668
Zero-point vibrational energy (Hartree): 0.152001
Internal energy at 0 K (Hartree): -347.766873
Internal energy at 298.15 K (Hartree): -347.757638
Enthalpy at 298.15 K (Hartree): -347.756694
Free energy at 298.15 K (Hartree): -347.80284
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1739.55534944
Atomization energy at 298.15 K (kcal/mol): -1749.7586457801
Atomization enthalpy at 298.15 K (kcal/mol): -1759.835185302
Atomization free energy at 298.15 K (kcal/mol): -1621.9971858711