Molecule SMILES: NC12CC3N(C1)C23C#N
Rotational constants A, B, C (GHz): 2.66956, 1.57552, 1.32405
Dipole moment mu (Debye): 4.2325
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1000.1815
Zero-point vibrational energy (Hartree): 0.126169
Internal energy at 0 K (Hartree): -396.874468
Internal energy at 298.15 K (Hartree): -396.8671
Enthalpy at 298.15 K (Hartree): -396.866156
Free energy at 298.15 K (Hartree): -396.906124
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1594.087468078
Atomization energy at 298.15 K (kcal/mol): -1603.684590724
Atomization enthalpy at 298.15 K (kcal/mol): -1612.574510727
Atomization free energy at 298.15 K (kcal/mol): -1484.085140378