Molecule SMILES: CN1C2CNC2C1C#N
Rotational constants A, B, C (GHz): 2.25401, 1.6698, 1.11985
Dipole moment mu (Debye): 5.5101
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1113.8922
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -398.078669
Internal energy at 298.15 K (Hartree): -398.070374
Enthalpy at 298.15 K (Hartree): -398.06943
Free energy at 298.15 K (Hartree): -398.111639
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1721.882813473
Atomization energy at 298.15 K (kcal/mol): -1732.6753407641
Atomization enthalpy at 298.15 K (kcal/mol): -1742.751252777
Atomization free energy at 298.15 K (kcal/mol): -1599.334070827