Molecule SMILES: O=C1CC2NC3C2OC13
Rotational constants A, B, C (GHz): 2.87203, 1.90463, 1.65191
Dipole moment mu (Debye): 4.0855
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 858.6121
Zero-point vibrational energy (Hartree): 0.126805
Internal energy at 0 K (Hartree): -437.849676
Internal energy at 298.15 K (Hartree): -437.843422
Enthalpy at 298.15 K (Hartree): -437.842478
Free energy at 298.15 K (Hartree): -437.880219
Heat capacity at 298.15 K (cal/mol K): 25.875
Atomization energy at 0 K (kcal/mol): -1602.729522026
Atomization energy at 298.15 K (kcal/mol): -1613.025689698
Atomization enthalpy at 298.15 K (kcal/mol): -1621.915609701
Atomization free energy at 298.15 K (kcal/mol): -1492.1329433031