Molecule SMILES: C1OCC2NC12
Rotational constants A, B, C (GHz): 6.23318, 4.54157, 3.29214
Dipole moment mu (Debye): 2.8893
Isotropic polarizability alpha (Bohr^3): 49.31
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 447.8562
Zero-point vibrational energy (Hartree): 0.110626
Internal energy at 0 K (Hartree): -286.460642
Internal energy at 298.15 K (Hartree): -286.455788
Enthalpy at 298.15 K (Hartree): -286.454844
Free energy at 298.15 K (Hartree): -286.48866
Heat capacity at 298.15 K (cal/mol K): 18.366
Atomization energy at 0 K (kcal/mol): -1206.827191327
Atomization energy at 298.15 K (kcal/mol): -1215.334958349
Atomization enthalpy at 298.15 K (kcal/mol): -1222.447772864
Atomization free energy at 298.15 K (kcal/mol): -1122.283531266