Molecule SMILES: CC1CC(N)C(N1)C#N
Rotational constants A, B, C (GHz): 2.47384, 1.23474, 0.88394
Dipole moment mu (Debye): 6.1297
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1333.3129
Zero-point vibrational energy (Hartree): 0.172413
Internal energy at 0 K (Hartree): -399.340101
Internal energy at 298.15 K (Hartree): -399.330647
Enthalpy at 298.15 K (Hartree): -399.329703
Free energy at 298.15 K (Hartree): -399.375454
Heat capacity at 298.15 K (cal/mol K): 35.031
Atomization energy at 0 K (kcal/mol): -1885.591126447
Atomization energy at 298.15 K (kcal/mol): -1897.4334762951
Atomization enthalpy at 298.15 K (kcal/mol): -1908.695380318
Atomization free energy at 298.15 K (kcal/mol): -1751.166775976