Molecule SMILES: C1C=CC23CN=CN2C13
Rotational constants A, B, C (GHz): 4.15712, 1.54569, 1.2933
Dipole moment mu (Debye): 2.2885
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 973.4907
Zero-point vibrational energy (Hartree): 0.139007
Internal energy at 0 K (Hartree): -380.862489
Internal energy at 298.15 K (Hartree): -380.856019
Enthalpy at 298.15 K (Hartree): -380.855075
Free energy at 298.15 K (Hartree): -380.892995
Heat capacity at 298.15 K (cal/mol K): 26.739
Atomization energy at 0 K (kcal/mol): -1735.174709111
Atomization energy at 298.15 K (kcal/mol): -1746.2245150921
Atomization enthalpy at 298.15 K (kcal/mol): -1755.7074311
Atomization free energy at 298.15 K (kcal/mol): -1618.073372094