Molecule SMILES: OC1CC11OC2CC12O
Rotational constants A, B, C (GHz): 2.96027, 1.41174, 1.18954
Dipole moment mu (Debye): 2.8387
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1065.5959
Zero-point vibrational energy (Hartree): 0.133462
Internal energy at 0 K (Hartree): -458.880031
Internal energy at 298.15 K (Hartree): -458.871648
Enthalpy at 298.15 K (Hartree): -458.870704
Free energy at 298.15 K (Hartree): -458.912654
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1633.7058763021
Atomization energy at 298.15 K (kcal/mol): -1643.554630057
Atomization enthalpy at 298.15 K (kcal/mol): -1653.037546065
Atomization free energy at 298.15 K (kcal/mol): -1517.78111866