Molecule SMILES: CC1(O)C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.28409, 1.54534, 1.34703
Dipole moment mu (Debye): 1.838
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1075.3894
Zero-point vibrational energy (Hartree): 0.15755
Internal energy at 0 K (Hartree): -385.80799
Internal energy at 298.15 K (Hartree): -385.799198
Enthalpy at 298.15 K (Hartree): -385.798253
Free energy at 298.15 K (Hartree): -385.840792
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -1861.5085860451
Atomization energy at 298.15 K (kcal/mol): -1872.879049125
Atomization enthalpy at 298.15 K (kcal/mol): -1883.547329634
Atomization free energy at 298.15 K (kcal/mol): -1732.837238086