Molecule SMILES: CC1C(O)C1(C#C)C#C
Rotational constants A, B, C (GHz): 2.04717, 1.42031, 1.19255
Dipole moment mu (Debye): 0.6872
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1150.405
Zero-point vibrational energy (Hartree): 0.130977
Internal energy at 0 K (Hartree): -384.604474
Internal energy at 298.15 K (Hartree): -384.594234
Enthalpy at 298.15 K (Hartree): -384.593289
Free energy at 298.15 K (Hartree): -384.639407
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -1734.143084315
Atomization energy at 298.15 K (kcal/mol): -1742.827808875
Atomization enthalpy at 298.15 K (kcal/mol): -1752.310097374
Atomization free energy at 298.15 K (kcal/mol): -1620.179919807