Molecule SMILES: C#CC12CC1COC2
Rotational constants A, B, C (GHz): 4.46234, 1.64779, 1.44946
Dipole moment mu (Debye): 1.095
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 886.7185
Zero-point vibrational energy (Hartree): 0.131019
Internal energy at 0 K (Hartree): -346.562688
Internal energy at 298.15 K (Hartree): -346.555667
Enthalpy at 298.15 K (Hartree): -346.554723
Free energy at 298.15 K (Hartree): -346.593604
Heat capacity at 298.15 K (cal/mol K): 27.493
Atomization energy at 0 K (kcal/mol): -1611.770044189
Atomization energy at 298.15 K (kcal/mol): -1621.5855399671
Atomization enthalpy at 298.15 K (kcal/mol): -1630.476087479
Atomization free energy at 298.15 K (kcal/mol): -1504.4132944331