Molecule SMILES: NC12CC3NC1(C#N)C23
Rotational constants A, B, C (GHz): 2.83512, 1.70896, 1.24388
Dipole moment mu (Debye): 5.0871
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 990.9542
Zero-point vibrational energy (Hartree): 0.126126
Internal energy at 0 K (Hartree): -396.861675
Internal energy at 298.15 K (Hartree): -396.854239
Enthalpy at 298.15 K (Hartree): -396.853295
Free energy at 298.15 K (Hartree): -396.893291
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1586.059745441
Atomization energy at 298.15 K (kcal/mol): -1595.614197475
Atomization enthalpy at 298.15 K (kcal/mol): -1604.504117478
Atomization free energy at 298.15 K (kcal/mol): -1476.032317381