Molecule SMILES: C#CC1CC2(CCC2)O1
Rotational constants A, B, C (GHz): 4.59486, 0.97144, 0.9329
Dipole moment mu (Debye): 1.6512
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1316.8357
Zero-point vibrational energy (Hartree): 0.158174
Internal energy at 0 K (Hartree): -385.829597
Internal energy at 298.15 K (Hartree): -385.821082
Enthalpy at 298.15 K (Hartree): -385.820137
Free energy at 298.15 K (Hartree): -385.863365
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1875.067173008
Atomization energy at 298.15 K (kcal/mol): -1886.6114560811
Atomization enthalpy at 298.15 K (kcal/mol): -1897.27973659
Atomization free energy at 298.15 K (kcal/mol): -1747.0019987431