Molecule SMILES: OC12CC3CNC1C2O3
Rotational constants A, B, C (GHz): 2.86307, 1.74448, 1.57721
Dipole moment mu (Debye): 0.8232
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 919.9759
Zero-point vibrational energy (Hartree): 0.150552
Internal energy at 0 K (Hartree): -439.06079
Internal energy at 298.15 K (Hartree): -439.053763
Enthalpy at 298.15 K (Hartree): -439.052819
Free energy at 298.15 K (Hartree): -439.091816
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1734.862837138
Atomization energy at 298.15 K (kcal/mol): -1746.451045841
Atomization enthalpy at 298.15 K (kcal/mol): -1756.526957854
Atomization free energy at 298.15 K (kcal/mol): -1611.1983834901