Molecule SMILES: OC1C=CN2C=CN=C12
Rotational constants A, B, C (GHz): 3.31311, 1.69517, 1.17834
Dipole moment mu (Debye): 3.9881
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 984.6669
Zero-point vibrational energy (Hartree): 0.115275
Internal energy at 0 K (Hartree): -416.835793
Internal energy at 298.15 K (Hartree): -416.828844
Enthalpy at 298.15 K (Hartree): -416.8279
Free energy at 298.15 K (Hartree): -416.86719
Heat capacity at 298.15 K (cal/mol K): 26.957
Atomization energy at 0 K (kcal/mol): -1582.0894959981
Atomization energy at 298.15 K (kcal/mol): -1591.060992171
Atomization enthalpy at 298.15 K (kcal/mol): -1599.357916169
Atomization free energy at 298.15 K (kcal/mol): -1478.6622076