Molecule SMILES: CC1OC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.37719, 1.40453, 1.20781
Dipole moment mu (Debye): 1.0818
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1090.376
Zero-point vibrational energy (Hartree): 0.160677
Internal energy at 0 K (Hartree): -423.050068
Internal energy at 298.15 K (Hartree): -423.042364
Enthalpy at 298.15 K (Hartree): -423.04142
Free energy at 298.15 K (Hartree): -423.082587
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1876.7388569841
Atomization energy at 298.15 K (kcal/mol): -1888.7914223471
Atomization enthalpy at 298.15 K (kcal/mol): -1899.460330365
Atomization free energy at 298.15 K (kcal/mol): -1747.6339003061