Molecule SMILES: OC1C2C3NC3C(O)C12
Rotational constants A, B, C (GHz): 2.12774, 2.09117, 1.67202
Dipole moment mu (Debye): 3.8346
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 909.1677
Zero-point vibrational energy (Hartree): 0.150612
Internal energy at 0 K (Hartree): -439.040563
Internal energy at 298.15 K (Hartree): -439.033653
Enthalpy at 298.15 K (Hartree): -439.032709
Free energy at 298.15 K (Hartree): -439.071495
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1722.1702125951
Atomization energy at 298.15 K (kcal/mol): -1733.8318398511
Atomization enthalpy at 298.15 K (kcal/mol): -1743.907751864
Atomization free energy at 298.15 K (kcal/mol): -1598.4467731011