Molecule SMILES: OCC12COC(=O)C1O2
Rotational constants A, B, C (GHz): 4.33366, 1.11953, 0.99701
Dipole moment mu (Debye): 3.5913
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1146.8246
Zero-point vibrational energy (Hartree): 0.112363
Internal energy at 0 K (Hartree): -494.908108
Internal energy at 298.15 K (Hartree): -494.900262
Enthalpy at 298.15 K (Hartree): -494.899318
Free energy at 298.15 K (Hartree): -494.941001
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1514.9912136461
Atomization energy at 298.15 K (kcal/mol): -1523.399206737
Atomization enthalpy at 298.15 K (kcal/mol): -1531.696130735
Atomization free energy at 298.15 K (kcal/mol): -1412.3508215341