Molecule SMILES: C1OC2CC3NC3C2O1
Rotational constants A, B, C (GHz): 2.91726, 1.82704, 1.50583
Dipole moment mu (Debye): 2.8763
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 920.8708
Zero-point vibrational energy (Hartree): 0.151342
Internal energy at 0 K (Hartree): -439.066688
Internal energy at 298.15 K (Hartree): -439.059885
Enthalpy at 298.15 K (Hartree): -439.058941
Free energy at 298.15 K (Hartree): -439.098166
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1738.56388522
Atomization energy at 298.15 K (kcal/mol): -1750.2926559391
Atomization enthalpy at 298.15 K (kcal/mol): -1760.368567952
Atomization free energy at 298.15 K (kcal/mol): -1615.1830656401