Molecule SMILES: C1OC23COCC2NC13
Rotational constants A, B, C (GHz): 3.18466, 1.69022, 1.35667
Dipole moment mu (Debye): 1.0784
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 965.6038
Zero-point vibrational energy (Hartree): 0.150038
Internal energy at 0 K (Hartree): -439.031553
Internal energy at 298.15 K (Hartree): -439.024574
Enthalpy at 298.15 K (Hartree): -439.023629
Free energy at 298.15 K (Hartree): -439.06288
Heat capacity at 298.15 K (cal/mol K): 27.907
Atomization energy at 0 K (kcal/mol): -1716.516356505
Atomization energy at 298.15 K (kcal/mol): -1728.13468564
Atomization enthalpy at 298.15 K (kcal/mol): -1738.2099701441
Atomization free energy at 298.15 K (kcal/mol): -1593.040783066