Molecule SMILES: C1C=CC2OC=NCC12
Rotational constants A, B, C (GHz): 3.44388, 1.56261, 1.12782
Dipole moment mu (Debye): 2.323
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1051.2296
Zero-point vibrational energy (Hartree): 0.151364
Internal energy at 0 K (Hartree): -401.965035
Internal energy at 298.15 K (Hartree): -401.958244
Enthalpy at 298.15 K (Hartree): -401.9573
Free energy at 298.15 K (Hartree): -401.996078
Heat capacity at 298.15 K (cal/mol K): 27.591
Atomization energy at 0 K (kcal/mol): -1811.4515656061
Atomization energy at 298.15 K (kcal/mol): -1823.188493942
Atomization enthalpy at 298.15 K (kcal/mol): -1833.264405955
Atomization free energy at 298.15 K (kcal/mol): -1688.053803283