Molecule SMILES: CC#CC1OCC11CC1
Rotational constants A, B, C (GHz): 2.84663, 1.02219, 0.83602
Dipole moment mu (Debye): 1.9106
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1445.6554
Zero-point vibrational energy (Hartree): 0.157397
Internal energy at 0 K (Hartree): -385.827449
Internal energy at 298.15 K (Hartree): -385.817927
Enthalpy at 298.15 K (Hartree): -385.816982
Free energy at 298.15 K (Hartree): -385.864027
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1873.7192836761
Atomization energy at 298.15 K (kcal/mol): -1884.6316651861
Atomization enthalpy at 298.15 K (kcal/mol): -1895.299945695
Atomization free energy at 298.15 K (kcal/mol): -1747.4174097011