Molecule SMILES: CC12OC1C1CCC2O1
Rotational constants A, B, C (GHz): 2.99699, 1.6995, 1.60929
Dipole moment mu (Debye): 0.5324
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 942.62
Zero-point vibrational energy (Hartree): 0.161261
Internal energy at 0 K (Hartree): -423.015906
Internal energy at 298.15 K (Hartree): -423.00883
Enthalpy at 298.15 K (Hartree): -423.007886
Free energy at 298.15 K (Hartree): -423.046943
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1855.301894526
Atomization energy at 298.15 K (kcal/mol): -1867.748535541
Atomization enthalpy at 298.15 K (kcal/mol): -1878.417443559
Atomization free energy at 298.15 K (kcal/mol): -1725.26696951