Molecule SMILES: CC1=CCC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.26662, 1.07043, 1.03296
Dipole moment mu (Debye): 0.9322
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1269.7938
Zero-point vibrational energy (Hartree): 0.156924
Internal energy at 0 K (Hartree): -385.872925
Internal energy at 298.15 K (Hartree): -385.863582
Enthalpy at 298.15 K (Hartree): -385.862637
Free energy at 298.15 K (Hartree): -385.906711
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -1902.2558829601
Atomization energy at 298.15 K (kcal/mol): -1913.2805885811
Atomization enthalpy at 298.15 K (kcal/mol): -1923.94886909
Atomization free energy at 298.15 K (kcal/mol): -1774.202003857