Molecule SMILES: CC1OCC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.5413, 0.99705, 0.86791
Dipole moment mu (Debye): 0.8924
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1349.17
Zero-point vibrational energy (Hartree): 0.158678
Internal energy at 0 K (Hartree): -385.864319
Internal energy at 298.15 K (Hartree): -385.855582
Enthalpy at 298.15 K (Hartree): -385.854637
Free energy at 298.15 K (Hartree): -385.897628
Heat capacity at 298.15 K (cal/mol K): 33.576
Atomization energy at 0 K (kcal/mol): -1896.8555405061
Atomization energy at 298.15 K (kcal/mol): -1908.2605165811
Atomization enthalpy at 298.15 K (kcal/mol): -1918.92879709
Atomization free energy at 298.15 K (kcal/mol): -1768.50233961