Molecule SMILES: CCC(N)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.63445, 1.13881, 0.97275
Dipole moment mu (Debye): 5.6616
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1273.9709
Zero-point vibrational energy (Hartree): 0.146335
Internal energy at 0 K (Hartree): -398.153631
Internal energy at 298.15 K (Hartree): -398.143527
Enthalpy at 298.15 K (Hartree): -398.142583
Free energy at 298.15 K (Hartree): -398.188656
Heat capacity at 298.15 K (cal/mol K): 36.102
Atomization energy at 0 K (kcal/mol): -1768.9221431311
Atomization energy at 298.15 K (kcal/mol): -1778.5795066411
Atomization enthalpy at 298.15 K (kcal/mol): -1788.655418654
Atomization free energy at 298.15 K (kcal/mol): -1647.66293148