Molecule SMILES: C1CC2COC1CO2
Rotational constants A, B, C (GHz): 2.60714, 2.56523, 2.49379
Dipole moment mu (Debye): 1.1405
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 739.0754
Zero-point vibrational energy (Hartree): 0.15765
Internal energy at 0 K (Hartree): -384.947598
Internal energy at 298.15 K (Hartree): -384.941271
Enthalpy at 298.15 K (Hartree): -384.940327
Free energy at 298.15 K (Hartree): -384.977961
Heat capacity at 298.15 K (cal/mol K): 25.368
Atomization energy at 0 K (kcal/mol): -1716.2860607021
Atomization energy at 298.15 K (kcal/mol): -1728.313525705
Atomization enthalpy at 298.15 K (kcal/mol): -1738.390065227
Atomization free energy at 298.15 K (kcal/mol): -1594.955313025