Molecule SMILES: CN1C2CNCC12C#N
Rotational constants A, B, C (GHz): 2.65816, 1.44858, 1.23087
Dipole moment mu (Debye): 4.9281
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1079.6275
Zero-point vibrational energy (Hartree): 0.149098
Internal energy at 0 K (Hartree): -398.107857
Internal energy at 298.15 K (Hartree): -398.099544
Enthalpy at 298.15 K (Hartree): -398.0986
Free energy at 298.15 K (Hartree): -398.140533
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1740.198546165
Atomization energy at 298.15 K (kcal/mol): -1750.979778294
Atomization enthalpy at 298.15 K (kcal/mol): -1761.055690307
Atomization free energy at 298.15 K (kcal/mol): -1617.465315873