Molecule SMILES: C1OC23C1NC1C2OC31
Rotational constants A, B, C (GHz): 3.1648, 1.99761, 1.48092
Dipole moment mu (Debye): 3.3027
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 868.4319
Zero-point vibrational energy (Hartree): 0.125924
Internal energy at 0 K (Hartree): -437.745693
Internal energy at 298.15 K (Hartree): -437.739608
Enthalpy at 298.15 K (Hartree): -437.738664
Free energy at 298.15 K (Hartree): -437.775848
Heat capacity at 298.15 K (cal/mol K): 25.806
Atomization energy at 0 K (kcal/mol): -1537.4792536791
Atomization energy at 298.15 K (kcal/mol): -1547.881470372
Atomization enthalpy at 298.15 K (kcal/mol): -1556.771390375
Atomization free energy at 298.15 K (kcal/mol): -1426.639201464