Molecule SMILES: CNC(=O)OC1COC1
Rotational constants A, B, C (GHz): 5.19142, 0.80582, 0.74903
Dipole moment mu (Debye): 3.2403
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1528.187
Zero-point vibrational energy (Hartree): 0.146733
Internal energy at 0 K (Hartree): -476.237226
Internal energy at 298.15 K (Hartree): -476.227565
Enthalpy at 298.15 K (Hartree): -476.226621
Free energy at 298.15 K (Hartree): -476.273732
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1708.9021622991
Atomization energy at 298.15 K (kcal/mol): -1718.836884787
Atomization enthalpy at 298.15 K (kcal/mol): -1728.9127968
Atomization free energy at 298.15 K (kcal/mol): -1588.420434299