Molecule SMILES: COC1=COC(=N)C=C1
Rotational constants A, B, C (GHz): 4.815, 1.05202, 0.86816
Dipole moment mu (Debye): 3.9182
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1283.5686
Zero-point vibrational energy (Hartree): 0.124873
Internal energy at 0 K (Hartree): -437.902153
Internal energy at 298.15 K (Hartree): -437.894214
Enthalpy at 298.15 K (Hartree): -437.89327
Free energy at 298.15 K (Hartree): -437.934826
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1635.6593118191
Atomization energy at 298.15 K (kcal/mol): -1644.898126826
Atomization enthalpy at 298.15 K (kcal/mol): -1653.788046829
Atomization free energy at 298.15 K (kcal/mol): -1526.399327266