Molecule SMILES: OCC1COC(CO)C1
Rotational constants A, B, C (GHz): 4.48361, 0.79123, 0.72917
Dipole moment mu (Debye): 3.671
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1569.8158
Zero-point vibrational energy (Hartree): 0.18283
Internal energy at 0 K (Hartree): -461.358621
Internal energy at 298.15 K (Hartree): -461.349035
Enthalpy at 298.15 K (Hartree): -461.348091
Free energy at 298.15 K (Hartree): -461.394077
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1933.3401687841
Atomization energy at 298.15 K (kcal/mol): -1945.9882401881
Atomization enthalpy at 298.15 K (kcal/mol): -1957.8431402161
Atomization free energy at 298.15 K (kcal/mol): -1792.451220595