Molecule SMILES: CC1(CO)CC(C1)C#C
Rotational constants A, B, C (GHz): 2.58246, 1.17841, 0.9627
Dipole moment mu (Debye): 0.9946
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1304.6401
Zero-point vibrational energy (Hartree): 0.180218
Internal energy at 0 K (Hartree): -387.04566
Internal energy at 298.15 K (Hartree): -387.03568
Enthalpy at 298.15 K (Hartree): -387.034736
Free energy at 298.15 K (Hartree): -387.080294
Heat capacity at 298.15 K (cal/mol K): 37.705
Atomization energy at 0 K (kcal/mol): -2010.306030161
Atomization energy at 298.15 K (kcal/mol): -2022.708118037
Atomization enthalpy at 298.15 K (kcal/mol): -2034.563018065
Atomization free energy at 298.15 K (kcal/mol): -1869.413316918