Molecule SMILES: N=C1OC23CC4C2NC134
Rotational constants A, B, C (GHz): 3.3926, 1.80626, 1.5572
Dipole moment mu (Debye): 2.6232
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 865.6468
Zero-point vibrational energy (Hartree): 0.113427
Internal energy at 0 K (Hartree): -416.630099
Internal energy at 298.15 K (Hartree): -416.623819
Enthalpy at 298.15 K (Hartree): -416.622874
Free energy at 298.15 K (Hartree): -416.660559
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1453.014659752
Atomization energy at 298.15 K (kcal/mol): -1462.405959446
Atomization enthalpy at 298.15 K (kcal/mol): -1470.702255935
Atomization free energy at 298.15 K (kcal/mol): -1348.999395421