Molecule SMILES: CC1(CO1)C1CC1C#C
Rotational constants A, B, C (GHz): 2.43833, 1.4003, 1.19165
Dipole moment mu (Debye): 2.1661
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1140.4472
Zero-point vibrational energy (Hartree): 0.156741
Internal energy at 0 K (Hartree): -385.826203
Internal energy at 298.15 K (Hartree): -385.817036
Enthalpy at 298.15 K (Hartree): -385.816092
Free energy at 298.15 K (Hartree): -385.859962
Heat capacity at 298.15 K (cal/mol K): 34.908
Atomization energy at 0 K (kcal/mol): -1872.9374074621
Atomization energy at 298.15 K (kcal/mol): -1884.072554667
Atomization enthalpy at 298.15 K (kcal/mol): -1894.741462685
Atomization free energy at 298.15 K (kcal/mol): -1744.866585616