Molecule SMILES: O=C1OC2CC3NC1C23
Rotational constants A, B, C (GHz): 3.22392, 1.82309, 1.4498
Dipole moment mu (Debye): 5.1748
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 895.4762
Zero-point vibrational energy (Hartree): 0.127335
Internal energy at 0 K (Hartree): -437.882193
Internal energy at 298.15 K (Hartree): -437.875896
Enthalpy at 298.15 K (Hartree): -437.874951
Free energy at 298.15 K (Hartree): -437.912849
Heat capacity at 298.15 K (cal/mol K): 25.714
Atomization energy at 0 K (kcal/mol): -1623.134232179
Atomization energy at 298.15 K (kcal/mol): -1633.403416964
Atomization enthalpy at 298.15 K (kcal/mol): -1642.292709458
Atomization free energy at 298.15 K (kcal/mol): -1512.608561973