Molecule SMILES: C1C2C=CC11OC=NC21
Rotational constants A, B, C (GHz): 3.75004, 1.84198, 1.59629
Dipole moment mu (Debye): 1.4406
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 846.3516
Zero-point vibrational energy (Hartree): 0.127328
Internal energy at 0 K (Hartree): -400.700616
Internal energy at 298.15 K (Hartree): -400.694793
Enthalpy at 298.15 K (Hartree): -400.693849
Free energy at 298.15 K (Hartree): -400.730374
Heat capacity at 298.15 K (cal/mol K): 25.232
Atomization energy at 0 K (kcal/mol): -1645.8688832491
Atomization energy at 298.15 K (kcal/mol): -1656.4361348091
Atomization enthalpy at 298.15 K (kcal/mol): -1665.326054812
Atomization free energy at 298.15 K (kcal/mol): -1535.035733633