Molecule SMILES: CC1CC2(C#C)C(O)C12
Rotational constants A, B, C (GHz): 3.06521, 1.23048, 1.03563
Dipole moment mu (Debye): 0.5302
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1212.3622
Zero-point vibrational energy (Hartree): 0.157584
Internal energy at 0 K (Hartree): -385.828923
Internal energy at 298.15 K (Hartree): -385.819845
Enthalpy at 298.15 K (Hartree): -385.8189
Free energy at 298.15 K (Hartree): -385.862087
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1874.644231942
Atomization energy at 298.15 K (kcal/mol): -1885.8352274481
Atomization enthalpy at 298.15 K (kcal/mol): -1896.503507957
Atomization free energy at 298.15 K (kcal/mol): -1746.200042241