Molecule SMILES: CC1OCCOC(=O)O1
Rotational constants A, B, C (GHz): 2.18081, 1.91858, 1.17876
Dipole moment mu (Debye): 4.961
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1049.1914
Zero-point vibrational energy (Hartree): 0.135964
Internal energy at 0 K (Hartree): -496.136266
Internal energy at 298.15 K (Hartree): -496.128121
Enthalpy at 298.15 K (Hartree): -496.127177
Free energy at 298.15 K (Hartree): -496.169678
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1657.8197921541
Atomization energy at 298.15 K (kcal/mol): -1667.8172655421
Atomization enthalpy at 298.15 K (kcal/mol): -1677.3001815501
Atomization free energy at 298.15 K (kcal/mol): -1542.134115441