Molecule SMILES: COC1C2OC=NC12C
Rotational constants A, B, C (GHz): 2.23074, 1.75409, 1.3924
Dipole moment mu (Debye): 1.4208
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1026.7194
Zero-point vibrational energy (Hartree): 0.147027
Internal energy at 0 K (Hartree): -439.066791
Internal energy at 298.15 K (Hartree): -439.058329
Enthalpy at 298.15 K (Hartree): -439.057385
Free energy at 298.15 K (Hartree): -439.099762
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1738.6285186471
Atomization energy at 298.15 K (kcal/mol): -1749.316251935
Atomization enthalpy at 298.15 K (kcal/mol): -1759.392163948
Atomization free energy at 298.15 K (kcal/mol): -1616.184570004