Molecule SMILES: CC1OC=NCC11CN1
Rotational constants A, B, C (GHz): 2.39643, 1.7074, 1.35234
Dipole moment mu (Debye): 3.2499
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1029.0985
Zero-point vibrational energy (Hartree): 0.161004
Internal energy at 0 K (Hartree): -419.194908
Internal energy at 298.15 K (Hartree): -419.186811
Enthalpy at 298.15 K (Hartree): -419.185867
Free energy at 298.15 K (Hartree): -419.227392
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1806.752150705
Atomization energy at 298.15 K (kcal/mol): -1818.557477522
Atomization enthalpy at 298.15 K (kcal/mol): -1829.22638554
Atomization free energy at 298.15 K (kcal/mol): -1677.2650410461