Molecule SMILES: CC1C2OC1(C)C2O
Rotational constants A, B, C (GHz): 2.76797, 1.96801, 1.6818
Dipole moment mu (Debye): 1.5392
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 889.821
Zero-point vibrational energy (Hartree): 0.151796
Internal energy at 0 K (Hartree): -384.879902
Internal energy at 298.15 K (Hartree): -384.871709
Enthalpy at 298.15 K (Hartree): -384.870765
Free energy at 298.15 K (Hartree): -384.911788
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1673.8062114381
Atomization energy at 298.15 K (kcal/mol): -1684.662744647
Atomization enthalpy at 298.15 K (kcal/mol): -1694.739284169
Atomization free energy at 298.15 K (kcal/mol): -1553.431159968