Molecule SMILES: OC1(CC1)C#CC1CO1
Rotational constants A, B, C (GHz): 4.53003, 0.68763, 0.65064
Dipole moment mu (Debye): 0.5253
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1724.3623
Zero-point vibrational energy (Hartree): 0.13369
Internal energy at 0 K (Hartree): -421.748304
Internal energy at 298.15 K (Hartree): -421.739167
Enthalpy at 298.15 K (Hartree): -421.738223
Free energy at 298.15 K (Hartree): -421.783938
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1687.7218510221
Atomization energy at 298.15 K (kcal/mol): -1697.0980905001
Atomization enthalpy at 298.15 K (kcal/mol): -1706.581006508
Atomization free energy at 298.15 K (kcal/mol): -1573.942546651