Molecule SMILES: COC(CO)C1OC1C
Rotational constants A, B, C (GHz): 2.16733, 1.33517, 0.96402
Dipole moment mu (Debye): 3.5945
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1305.7672
Zero-point vibrational energy (Hartree): 0.179492
Internal energy at 0 K (Hartree): -461.321453
Internal energy at 298.15 K (Hartree): -461.310913
Enthalpy at 298.15 K (Hartree): -461.309969
Free energy at 298.15 K (Hartree): -461.357748
Heat capacity at 298.15 K (cal/mol K): 37.216
Atomization energy at 0 K (kcal/mol): -1910.0169142721
Atomization energy at 298.15 K (kcal/mol): -1922.0663420901
Atomization enthalpy at 298.15 K (kcal/mol): -1933.9212421181
Atomization free energy at 298.15 K (kcal/mol): -1769.6544461341