Molecule SMILES: OCC1COC(=O)CN1
Rotational constants A, B, C (GHz): 4.08825, 0.98281, 0.82757
Dipole moment mu (Debye): 2.4646
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1337.9028
Zero-point vibrational energy (Hartree): 0.149197
Internal energy at 0 K (Hartree): -476.241932
Internal energy at 298.15 K (Hartree): -476.233466
Enthalpy at 298.15 K (Hartree): -476.232522
Free energy at 298.15 K (Hartree): -476.275506
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1711.8552196531
Atomization energy at 298.15 K (kcal/mol): -1722.539815396
Atomization enthalpy at 298.15 K (kcal/mol): -1732.615727409
Atomization free energy at 298.15 K (kcal/mol): -1589.533635265