Molecule SMILES: C#CC1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 5.53371, 0.79924, 0.76612
Dipole moment mu (Debye): 1.794
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1519.8759
Zero-point vibrational energy (Hartree): 0.158156
Internal energy at 0 K (Hartree): -385.821108
Internal energy at 298.15 K (Hartree): -385.812264
Enthalpy at 298.15 K (Hartree): -385.81132
Free energy at 298.15 K (Hartree): -385.855557
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1869.740249107
Atomization energy at 298.15 K (kcal/mol): -1881.0780817191
Atomization enthalpy at 298.15 K (kcal/mol): -1891.746989737
Atomization free energy at 298.15 K (kcal/mol): -1742.102408471