Molecule SMILES: NC1C2C3CC1(C#N)N23
Rotational constants A, B, C (GHz): 2.61375, 1.66597, 1.31408
Dipole moment mu (Debye): 4.3569
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 987.1739
Zero-point vibrational energy (Hartree): 0.126385
Internal energy at 0 K (Hartree): -396.876945
Internal energy at 298.15 K (Hartree): -396.869585
Enthalpy at 298.15 K (Hartree): -396.868641
Free energy at 298.15 K (Hartree): -396.908594
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1595.641807871
Atomization energy at 298.15 K (kcal/mol): -1605.243950589
Atomization enthalpy at 298.15 K (kcal/mol): -1614.133870592
Atomization free energy at 298.15 K (kcal/mol): -1485.635087608