Molecule SMILES: C#CC1C2OC1C=C2
Rotational constants A, B, C (GHz): 5.78522, 1.59434, 1.58055
Dipole moment mu (Debye): 1.8236
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 825.9121
Zero-point vibrational energy (Hartree): 0.106895
Internal energy at 0 K (Hartree): -345.311567
Internal energy at 298.15 K (Hartree): -345.30522
Enthalpy at 298.15 K (Hartree): -345.304276
Free energy at 298.15 K (Hartree): -345.341801
Heat capacity at 298.15 K (cal/mol K): 25.347
Atomization energy at 0 K (kcal/mol): -1454.5319765141
Atomization energy at 298.15 K (kcal/mol): -1462.9933078701
Atomization enthalpy at 298.15 K (kcal/mol): -1470.697863372
Atomization free energy at 298.15 K (kcal/mol): -1360.118227392