Molecule SMILES: OCC1COC(=O)O1
Rotational constants A, B, C (GHz): 3.94673, 1.57774, 1.24143
Dipole moment mu (Debye): 3.9435
Isotropic polarizability alpha (Bohr^3): 53.56
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 931.8257
Zero-point vibrational energy (Hartree): 0.107916
Internal energy at 0 K (Hartree): -456.858232
Internal energy at 298.15 K (Hartree): -456.851003
Enthalpy at 298.15 K (Hartree): -456.850059
Free energy at 298.15 K (Hartree): -456.890619
Heat capacity at 298.15 K (cal/mol K): 25.464
Atomization energy at 0 K (kcal/mol): -1387.5416257101
Atomization energy at 298.15 K (kcal/mol): -1395.447611601
Atomization enthalpy at 298.15 K (kcal/mol): -1403.152167103
Atomization free energy at 298.15 K (kcal/mol): -1293.7108324491