Molecule SMILES: COC1=CC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.85187, 1.17617, 0.9063
Dipole moment mu (Debye): 5.5337
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1237.8115
Zero-point vibrational energy (Hartree): 0.125565
Internal energy at 0 K (Hartree): -434.058982
Internal energy at 298.15 K (Hartree): -434.05065
Enthalpy at 298.15 K (Hartree): -434.049706
Free energy at 298.15 K (Hartree): -434.093013
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1573.1958109411
Atomization energy at 298.15 K (kcal/mol): -1582.1873874021
Atomization enthalpy at 298.15 K (kcal/mol): -1591.077307405
Atomization free energy at 298.15 K (kcal/mol): -1464.427793444