Molecule SMILES: C1COCOC(=O)CN1
Rotational constants A, B, C (GHz): 2.32565, 1.62103, 1.12545
Dipole moment mu (Debye): 3.3434
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1091.7699
Zero-point vibrational energy (Hartree): 0.149824
Internal energy at 0 K (Hartree): -476.227347
Internal energy at 298.15 K (Hartree): -476.21929
Enthalpy at 298.15 K (Hartree): -476.218346
Free energy at 298.15 K (Hartree): -476.260252
Heat capacity at 298.15 K (cal/mol K): 30.433
Atomization energy at 0 K (kcal/mol): -1702.7030008881
Atomization energy at 298.15 K (kcal/mol): -1713.644247812
Atomization enthalpy at 298.15 K (kcal/mol): -1723.720159825
Atomization free energy at 298.15 K (kcal/mol): -1579.961612979