Molecule SMILES: CNC1CN(C)C1C#N
Rotational constants A, B, C (GHz): 2.43956, 1.27929, 0.94844
Dipole moment mu (Debye): 3.2628
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1302.3608
Zero-point vibrational energy (Hartree): 0.170749
Internal energy at 0 K (Hartree): -399.303045
Internal energy at 298.15 K (Hartree): -399.293322
Enthalpy at 298.15 K (Hartree): -399.292378
Free energy at 298.15 K (Hartree): -399.337799
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1862.338152943
Atomization energy at 298.15 K (kcal/mol): -1874.01170287
Atomization enthalpy at 298.15 K (kcal/mol): -1885.273606893
Atomization free energy at 298.15 K (kcal/mol): -1727.537924581