Molecule SMILES: CC1OCC(C#C)=C1C
Rotational constants A, B, C (GHz): 2.83852, 1.26115, 0.93247
Dipole moment mu (Debye): 1.4801
Isotropic polarizability alpha (Bohr^3): 89.0
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1276.8584
Zero-point vibrational energy (Hartree): 0.15698
Internal energy at 0 K (Hartree): -385.88007
Internal energy at 298.15 K (Hartree): -385.8705
Enthalpy at 298.15 K (Hartree): -385.869556
Free energy at 298.15 K (Hartree): -385.914409
Heat capacity at 298.15 K (cal/mol K): 35.151
Atomization energy at 0 K (kcal/mol): -1906.739434765
Atomization energy at 298.15 K (kcal/mol): -1917.621695843
Atomization enthalpy at 298.15 K (kcal/mol): -1928.290603861
Atomization free energy at 298.15 K (kcal/mol): -1779.032568139