Molecule SMILES: O=CC1COC2(CC2)C1
Rotational constants A, B, C (GHz): 4.33745, 0.96415, 0.88816
Dipole moment mu (Debye): 2.196
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1330.0636
Zero-point vibrational energy (Hartree): 0.158842
Internal energy at 0 K (Hartree): -423.024599
Internal energy at 298.15 K (Hartree): -423.016121
Enthalpy at 298.15 K (Hartree): -423.015177
Free energy at 298.15 K (Hartree): -423.058915
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1860.7568302631
Atomization energy at 298.15 K (kcal/mol): -1872.32370366
Atomization enthalpy at 298.15 K (kcal/mol): -1882.992611678
Atomization free energy at 298.15 K (kcal/mol): -1732.779507258