Molecule SMILES: OCC1CNC(=O)OC1
Rotational constants A, B, C (GHz): 4.15028, 0.97367, 0.82322
Dipole moment mu (Debye): 6.5464
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1348.9525
Zero-point vibrational energy (Hartree): 0.149072
Internal energy at 0 K (Hartree): -476.263656
Internal energy at 298.15 K (Hartree): -476.254827
Enthalpy at 298.15 K (Hartree): -476.253882
Free energy at 298.15 K (Hartree): -476.297771
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1725.4872251691
Atomization energy at 298.15 K (kcal/mol): -1735.944035145
Atomization enthalpy at 298.15 K (kcal/mol): -1746.019319649
Atomization free energy at 298.15 K (kcal/mol): -1603.5051231501