Molecule SMILES: O=C1OC2CC3C2NC13
Rotational constants A, B, C (GHz): 2.96218, 1.93477, 1.63901
Dipole moment mu (Debye): 3.8288
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 854.5675
Zero-point vibrational energy (Hartree): 0.127918
Internal energy at 0 K (Hartree): -437.876046
Internal energy at 298.15 K (Hartree): -437.869987
Enthalpy at 298.15 K (Hartree): -437.869042
Free energy at 298.15 K (Hartree): -437.906361
Heat capacity at 298.15 K (cal/mol K): 25.191
Atomization energy at 0 K (kcal/mol): -1619.276934356
Atomization energy at 298.15 K (kcal/mol): -1629.695466283
Atomization enthalpy at 298.15 K (kcal/mol): -1638.584758777
Atomization free energy at 298.15 K (kcal/mol): -1508.537283581