Molecule SMILES: NC(=O)C1COC(=O)N1
Rotational constants A, B, C (GHz): 3.33394, 1.24282, 1.03043
Dipole moment mu (Debye): 7.2938
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1122.5969
Zero-point vibrational energy (Hartree): 0.113901
Internal energy at 0 K (Hartree): -491.162263
Internal energy at 298.15 K (Hartree): -491.153904
Enthalpy at 298.15 K (Hartree): -491.15296
Free energy at 298.15 K (Hartree): -491.196311
Heat capacity at 298.15 K (cal/mol K): 29.798
Atomization energy at 0 K (kcal/mol): -1513.6006537021
Atomization energy at 298.15 K (kcal/mol): -1521.686107167
Atomization enthalpy at 298.15 K (kcal/mol): -1529.983031165
Atomization free energy at 298.15 K (kcal/mol): -1411.324844319