Molecule SMILES: COC(CO)C1(O)CC1
Rotational constants A, B, C (GHz): 1.97622, 1.50627, 1.05199
Dipole moment mu (Debye): 2.3867
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1234.3208
Zero-point vibrational energy (Hartree): 0.18048
Internal energy at 0 K (Hartree): -461.326338
Internal energy at 298.15 K (Hartree): -461.316266
Enthalpy at 298.15 K (Hartree): -461.315322
Free energy at 298.15 K (Hartree): -461.361508
Heat capacity at 298.15 K (cal/mol K): 37.361
Atomization energy at 0 K (kcal/mol): -1913.0822957371
Atomization energy at 298.15 K (kcal/mol): -1925.425397767
Atomization enthalpy at 298.15 K (kcal/mol): -1937.280297795
Atomization free energy at 298.15 K (kcal/mol): -1772.013879974