Molecule SMILES: OCC1COC(=O)N1
Rotational constants A, B, C (GHz): 3.78773, 1.57358, 1.2526
Dipole moment mu (Debye): 5.2817
Isotropic polarizability alpha (Bohr^3): 57.18
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 944.7529
Zero-point vibrational energy (Hartree): 0.120293
Internal energy at 0 K (Hartree): -436.980362
Internal energy at 298.15 K (Hartree): -436.972886
Enthalpy at 298.15 K (Hartree): -436.971941
Free energy at 298.15 K (Hartree): -437.012566
Heat capacity at 298.15 K (cal/mol K): 26.9
Atomization energy at 0 K (kcal/mol): -1451.9083613851
Atomization energy at 298.15 K (kcal/mol): -1460.547905297
Atomization enthalpy at 298.15 K (kcal/mol): -1468.844829295
Atomization free energy at 298.15 K (kcal/mol): -1351.225169844