Molecule SMILES: O=C1NC23CC(C2)C3O1
Rotational constants A, B, C (GHz): 4.32681, 1.44425, 1.33159
Dipole moment mu (Debye): 4.6045
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 956.4524
Zero-point vibrational energy (Hartree): 0.127343
Internal energy at 0 K (Hartree): -437.853316
Internal energy at 298.15 K (Hartree): -437.847109
Enthalpy at 298.15 K (Hartree): -437.846165
Free energy at 298.15 K (Hartree): -437.883734
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1605.0136547861
Atomization energy at 298.15 K (kcal/mol): -1615.3393153811
Atomization enthalpy at 298.15 K (kcal/mol): -1624.229235384
Atomization free energy at 298.15 K (kcal/mol): -1494.3386374381