Molecule SMILES: CC1OCC11COCO1
Rotational constants A, B, C (GHz): 2.90853, 1.36955, 1.17611
Dipole moment mu (Debye): 1.1948
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1113.6102
Zero-point vibrational energy (Hartree): 0.159197
Internal energy at 0 K (Hartree): -460.142588
Internal energy at 298.15 K (Hartree): -460.134211
Enthalpy at 298.15 K (Hartree): -460.133267
Free energy at 298.15 K (Hartree): -460.176191
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1798.1201369011
Atomization energy at 298.15 K (kcal/mol): -1809.7497611981
Atomization enthalpy at 298.15 K (kcal/mol): -1820.418669216
Atomization free energy at 298.15 K (kcal/mol): -1669.4393763071