Molecule SMILES: C1C2OC3CNC2C1O3
Rotational constants A, B, C (GHz): 2.81813, 2.03105, 1.89681
Dipole moment mu (Debye): 1.8404
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 838.8759
Zero-point vibrational energy (Hartree): 0.152201
Internal energy at 0 K (Hartree): -439.065542
Internal energy at 298.15 K (Hartree): -439.059374
Enthalpy at 298.15 K (Hartree): -439.05843
Free energy at 298.15 K (Hartree): -439.095678
Heat capacity at 298.15 K (cal/mol K): 26.471
Atomization energy at 0 K (kcal/mol): -1737.844759906
Atomization energy at 298.15 K (kcal/mol): -1749.9719988401
Atomization enthalpy at 298.15 K (kcal/mol): -1760.047910853
Atomization free energy at 298.15 K (kcal/mol): -1613.6218232481