Molecule SMILES: NC1(CC1C1CN1)C#N
Rotational constants A, B, C (GHz): 3.23796, 0.95415, 0.92445
Dipole moment mu (Debye): 1.6244
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1337.0799
Zero-point vibrational energy (Hartree): 0.148543
Internal energy at 0 K (Hartree): -398.092068
Internal energy at 298.15 K (Hartree): -398.083162
Enthalpy at 298.15 K (Hartree): -398.082218
Free energy at 298.15 K (Hartree): -398.126102
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1730.290806564
Atomization energy at 298.15 K (kcal/mol): -1740.6999258561
Atomization enthalpy at 298.15 K (kcal/mol): -1750.775837869
Atomization free energy at 298.15 K (kcal/mol): -1608.409733494