Molecule SMILES: CC(C#C)C1(O)CC1
Rotational constants A, B, C (GHz): 3.03554, 1.62862, 1.40431
Dipole moment mu (Debye): 1.0128
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 979.1464
Zero-point vibrational energy (Hartree): 0.151102
Internal energy at 0 K (Hartree): -347.757941
Internal energy at 298.15 K (Hartree): -347.749089
Enthalpy at 298.15 K (Hartree): -347.748145
Free energy at 298.15 K (Hartree): -347.790829
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -1733.9504390521
Atomization energy at 298.15 K (kcal/mol): -1744.3940713391
Atomization enthalpy at 298.15 K (kcal/mol): -1754.470610861
Atomization free energy at 298.15 K (kcal/mol): -1614.460175272