Molecule SMILES: C1NC11CN2C=CC=C12
Rotational constants A, B, C (GHz): 4.27364, 1.32997, 1.10345
Dipole moment mu (Debye): 0.9309
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1090.957
Zero-point vibrational energy (Hartree): 0.138701
Internal energy at 0 K (Hartree): -380.83936
Internal energy at 298.15 K (Hartree): -380.832215
Enthalpy at 298.15 K (Hartree): -380.831271
Free energy at 298.15 K (Hartree): -380.871185
Heat capacity at 298.15 K (cal/mol K): 28.055
Atomization energy at 0 K (kcal/mol): -1720.66105345
Atomization energy at 298.15 K (kcal/mol): -1731.287290856
Atomization enthalpy at 298.15 K (kcal/mol): -1740.770206864
Atomization free energy at 298.15 K (kcal/mol): -1604.387400804