Molecule SMILES: CC1OC11C2CC1O2
Rotational constants A, B, C (GHz): 4.58314, 1.67352, 1.50329
Dipole moment mu (Debye): 3.321
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 878.4958
Zero-point vibrational energy (Hartree): 0.129198
Internal energy at 0 K (Hartree): -383.640529
Internal energy at 298.15 K (Hartree): -383.633565
Enthalpy at 298.15 K (Hartree): -383.632621
Free energy at 298.15 K (Hartree): -383.671527
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1523.9401194951
Atomization energy at 298.15 K (kcal/mol): -1533.790755777
Atomization enthalpy at 298.15 K (kcal/mol): -1542.681303289
Atomization free energy at 298.15 K (kcal/mol): -1416.378801805