Molecule SMILES: CCN(C)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.15542, 1.28159, 0.85207
Dipole moment mu (Debye): 4.8327
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1345.6467
Zero-point vibrational energy (Hartree): 0.145691
Internal energy at 0 K (Hartree): -398.125465
Internal energy at 298.15 K (Hartree): -398.115368
Enthalpy at 298.15 K (Hartree): -398.114424
Free energy at 298.15 K (Hartree): -398.161117
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1751.2477246371
Atomization energy at 298.15 K (kcal/mol): -1760.90948071
Atomization enthalpy at 298.15 K (kcal/mol): -1770.985392723
Atomization free energy at 298.15 K (kcal/mol): -1630.381961129