Molecule SMILES: C1OC11CC2CC1O2
Rotational constants A, B, C (GHz): 4.39548, 1.88836, 1.84935
Dipole moment mu (Debye): 0.6187
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 776.9255
Zero-point vibrational energy (Hartree): 0.131866
Internal energy at 0 K (Hartree): -383.690755
Internal energy at 298.15 K (Hartree): -383.684661
Enthalpy at 298.15 K (Hartree): -383.683716
Free energy at 298.15 K (Hartree): -383.720793
Heat capacity at 298.15 K (cal/mol K): 24.677
Atomization energy at 0 K (kcal/mol): -1555.4573865291
Atomization energy at 298.15 K (kcal/mol): -1565.8539556411
Atomization enthalpy at 298.15 K (kcal/mol): -1574.743875644
Atomization free energy at 298.15 K (kcal/mol): -1447.293660199