Molecule SMILES: O=CC12OC1C1NC21
Rotational constants A, B, C (GHz): 5.68616, 1.63676, 1.49827
Dipole moment mu (Debye): 5.0208
Isotropic polarizability alpha (Bohr^3): 59.27
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 816.4162
Zero-point vibrational energy (Hartree): 0.093798
Internal energy at 0 K (Hartree): -398.491058
Internal energy at 298.15 K (Hartree): -398.484565
Enthalpy at 298.15 K (Hartree): -398.483621
Free energy at 298.15 K (Hartree): -398.521818
Heat capacity at 298.15 K (cal/mol K): 24.381
Atomization energy at 0 K (kcal/mol): -1281.8841703261
Atomization energy at 298.15 K (kcal/mol): -1289.364077606
Atomization enthalpy at 298.15 K (kcal/mol): -1296.475637103
Atomization free energy at 298.15 K (kcal/mol): -1193.921841233