Molecule SMILES: C1OC2CNC3C1C3O2
Rotational constants A, B, C (GHz): 2.27995, 2.23623, 1.91725
Dipole moment mu (Debye): 2.2061
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 852.0754
Zero-point vibrational energy (Hartree): 0.151956
Internal energy at 0 K (Hartree): -439.055777
Internal energy at 298.15 K (Hartree): -439.049201
Enthalpy at 298.15 K (Hartree): -439.048257
Free energy at 298.15 K (Hartree): -439.086503
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1731.717134521
Atomization energy at 298.15 K (kcal/mol): -1743.588349783
Atomization enthalpy at 298.15 K (kcal/mol): -1753.664261796
Atomization free energy at 298.15 K (kcal/mol): -1607.864428173