Molecule SMILES: C1C(=O)COC(=N1)N
Rotational constants A, B, C (GHz): 5.01613, 1.60164, 1.25194
Dipole moment mu (Debye): 3.1012
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 906.6794
Zero-point vibrational energy (Hartree): 0.107887
Internal energy at 0 K (Hartree): -415.890466
Internal energy at 298.15 K (Hartree): -415.88313
Enthalpy at 298.15 K (Hartree): -415.882186
Free energy at 298.15 K (Hartree): -415.922737
Heat capacity at 298.15 K (cal/mol K): 26.751
Atomization energy at 0 K (kcal/mol): -1383.56949374
Atomization energy at 298.15 K (kcal/mol): -1391.408336168
Atomization enthalpy at 298.15 K (kcal/mol): -1399.11289167
Atomization free energy at 298.15 K (kcal/mol): -1289.561742941