Molecule SMILES: CC12OCC1CC2C#C
Rotational constants A, B, C (GHz): 2.43639, 1.45828, 1.33482
Dipole moment mu (Debye): 2.0415
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1088.1201
Zero-point vibrational energy (Hartree): 0.157668
Internal energy at 0 K (Hartree): -385.828617
Internal energy at 298.15 K (Hartree): -385.819899
Enthalpy at 298.15 K (Hartree): -385.818955
Free energy at 298.15 K (Hartree): -385.862061
Heat capacity at 298.15 K (cal/mol K): 33.358
Atomization energy at 0 K (kcal/mol): -1874.4522141881
Atomization energy at 298.15 K (kcal/mol): -1885.869112934
Atomization enthalpy at 298.15 K (kcal/mol): -1896.538020952
Atomization free energy at 298.15 K (kcal/mol): -1746.183727007