Molecule SMILES: OCC1COC(=O)C1
Rotational constants A, B, C (GHz): 4.52414, 1.33078, 1.21343
Dipole moment mu (Debye): 4.0476
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 998.8518
Zero-point vibrational energy (Hartree): 0.131215
Internal energy at 0 K (Hartree): -420.918767
Internal energy at 298.15 K (Hartree): -420.911128
Enthalpy at 298.15 K (Hartree): -420.910184
Free energy at 298.15 K (Hartree): -420.951157
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1561.8611158741
Atomization energy at 298.15 K (kcal/mol): -1571.2875560721
Atomization enthalpy at 298.15 K (kcal/mol): -1580.1781035841
Atomization free energy at 298.15 K (kcal/mol): -1454.91726704