Molecule SMILES: COCC1C2COC12
Rotational constants A, B, C (GHz): 5.05807, 1.16403, 1.12055
Dipole moment mu (Debye): 1.762
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1129.1979
Zero-point vibrational energy (Hartree): 0.153228
Internal energy at 0 K (Hartree): -384.873385
Internal energy at 298.15 K (Hartree): -384.865403
Enthalpy at 298.15 K (Hartree): -384.864459
Free energy at 298.15 K (Hartree): -384.906484
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1669.716735285
Atomization energy at 298.15 K (kcal/mol): -1680.7056728931
Atomization enthalpy at 298.15 K (kcal/mol): -1690.782212415
Atomization free energy at 298.15 K (kcal/mol): -1550.1028522321