Molecule SMILES: CC1CC1C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.31041, 1.44727, 1.14225
Dipole moment mu (Debye): 1.5348
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1162.3261
Zero-point vibrational energy (Hartree): 0.156756
Internal energy at 0 K (Hartree): -385.820404
Internal energy at 298.15 K (Hartree): -385.811173
Enthalpy at 298.15 K (Hartree): -385.810229
Free energy at 298.15 K (Hartree): -385.854333
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -1869.2984827711
Atomization energy at 298.15 K (kcal/mol): -1880.3934694001
Atomization enthalpy at 298.15 K (kcal/mol): -1891.062377418
Atomization free energy at 298.15 K (kcal/mol): -1741.3343374551