Molecule SMILES: CC12COC1CC2C#C
Rotational constants A, B, C (GHz): 2.38142, 1.44176, 1.3081
Dipole moment mu (Debye): 1.7685
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1097.3283
Zero-point vibrational energy (Hartree): 0.157823
Internal energy at 0 K (Hartree): -385.825853
Internal energy at 298.15 K (Hartree): -385.817175
Enthalpy at 298.15 K (Hartree): -385.816231
Free energy at 298.15 K (Hartree): -385.859178
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1872.717779312
Atomization energy at 298.15 K (kcal/mol): -1884.159778418
Atomization enthalpy at 298.15 K (kcal/mol): -1894.828686436
Atomization free energy at 298.15 K (kcal/mol): -1744.37461856