Molecule SMILES: CN(CC#N)CC1CN1
Rotational constants A, B, C (GHz): 5.44941, 0.70696, 0.66225
Dipole moment mu (Debye): 4.4321
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1673.0871
Zero-point vibrational energy (Hartree): 0.170781
Internal energy at 0 K (Hartree): -399.291182
Internal energy at 298.15 K (Hartree): -399.281567
Enthalpy at 298.15 K (Hartree): -399.280623
Free energy at 298.15 K (Hartree): -399.326289
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1854.894013676
Atomization energy at 298.15 K (kcal/mol): -1866.635334575
Atomization enthalpy at 298.15 K (kcal/mol): -1877.897238598
Atomization free energy at 298.15 K (kcal/mol): -1720.315295991