Molecule SMILES: N=C1C2OC3CCN1C23
Rotational constants A, B, C (GHz): 2.74039, 2.0494, 1.55525
Dipole moment mu (Debye): 3.498
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 888.5073
Zero-point vibrational energy (Hartree): 0.139272
Internal energy at 0 K (Hartree): -417.974871
Internal energy at 298.15 K (Hartree): -417.968329
Enthalpy at 298.15 K (Hartree): -417.967385
Free energy at 298.15 K (Hartree): -418.005843
Heat capacity at 298.15 K (cal/mol K): 26.364
Atomization energy at 0 K (kcal/mol): -1669.019572786
Atomization energy at 298.15 K (kcal/mol): -1680.02357061
Atomization enthalpy at 298.15 K (kcal/mol): -1689.506486618
Atomization free energy at 298.15 K (kcal/mol): -1551.954631291