Molecule SMILES: COC1COC(C1)=NC
Rotational constants A, B, C (GHz): 3.80052, 0.9304, 0.89355
Dipole moment mu (Debye): 3.4892
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1422.1528
Zero-point vibrational energy (Hartree): 0.169912
Internal energy at 0 K (Hartree): -440.291463
Internal energy at 298.15 K (Hartree): -440.281771
Enthalpy at 298.15 K (Hartree): -440.280827
Free energy at 298.15 K (Hartree): -440.327416
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1879.2696007811
Atomization energy at 298.15 K (kcal/mol): -1890.962603487
Atomization enthalpy at 298.15 K (kcal/mol): -1902.22450751
Atomization free energy at 298.15 K (kcal/mol): -1745.325922204