Molecule SMILES: CC1CC11OC2CC12O
Rotational constants A, B, C (GHz): 2.89611, 1.37991, 1.17432
Dipole moment mu (Debye): 2.1302
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1128.4127
Zero-point vibrational energy (Hartree): 0.157022
Internal energy at 0 K (Hartree): -422.960111
Internal energy at 298.15 K (Hartree): -422.951355
Enthalpy at 298.15 K (Hartree): -422.95041
Free energy at 298.15 K (Hartree): -422.993119
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1820.2900298711
Atomization energy at 298.15 K (kcal/mol): -1831.682455766
Atomization enthalpy at 298.15 K (kcal/mol): -1842.350736275
Atomization free energy at 298.15 K (kcal/mol): -1691.491925094