Molecule SMILES: CN(C)C1CNC1C#N
Rotational constants A, B, C (GHz): 2.14346, 1.50915, 0.99572
Dipole moment mu (Debye): 5.0486
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1233.7513
Zero-point vibrational energy (Hartree): 0.170877
Internal energy at 0 K (Hartree): -399.29321
Internal energy at 298.15 K (Hartree): -399.283643
Enthalpy at 298.15 K (Hartree): -399.282699
Free energy at 298.15 K (Hartree): -399.328434
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1856.166601928
Atomization energy at 298.15 K (kcal/mol): -1867.938043259
Atomization enthalpy at 298.15 K (kcal/mol): -1879.199947282
Atomization free energy at 298.15 K (kcal/mol): -1721.661302796