Molecule SMILES: C#CC1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.56761, 1.55504, 1.44629
Dipole moment mu (Debye): 1.2316
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1017.1036
Zero-point vibrational energy (Hartree): 0.160893
Internal energy at 0 K (Hartree): -385.850182
Internal energy at 298.15 K (Hartree): -385.842481
Enthalpy at 298.15 K (Hartree): -385.841536
Free energy at 298.15 K (Hartree): -385.882184
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1887.9844457731
Atomization energy at 298.15 K (kcal/mol): -1900.0395211721
Atomization enthalpy at 298.15 K (kcal/mol): -1910.707801681
Atomization free energy at 298.15 K (kcal/mol): -1758.8110906141