Molecule SMILES: NC1=C(O)OC=CC1=N
Rotational constants A, B, C (GHz): 2.39339, 1.87851, 1.05389
Dipole moment mu (Debye): 3.7019
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1057.2691
Zero-point vibrational energy (Hartree): 0.113891
Internal energy at 0 K (Hartree): -453.971474
Internal energy at 298.15 K (Hartree): -453.963392
Enthalpy at 298.15 K (Hartree): -453.962448
Free energy at 298.15 K (Hartree): -454.003799
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1530.554691864
Atomization energy at 298.15 K (kcal/mol): -1538.814592831
Atomization enthalpy at 298.15 K (kcal/mol): -1547.111516829
Atomization free energy at 298.15 K (kcal/mol): -1427.453708146