Molecule SMILES: CC1(CC(N)C#N)CN1
Rotational constants A, B, C (GHz): 3.21827, 0.88315, 0.85438
Dipole moment mu (Debye): 5.4654
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1438.7018
Zero-point vibrational energy (Hartree): 0.170807
Internal energy at 0 K (Hartree): -399.308853
Internal energy at 298.15 K (Hartree): -399.298984
Enthalpy at 298.15 K (Hartree): -399.29804
Free energy at 298.15 K (Hartree): -399.343866
Heat capacity at 298.15 K (cal/mol K): 36.323
Atomization energy at 0 K (kcal/mol): -1865.982725215
Atomization energy at 298.15 K (kcal/mol): -1877.5646588281
Atomization enthalpy at 298.15 K (kcal/mol): -1888.826562851
Atomization free energy at 298.15 K (kcal/mol): -1731.345021684