Molecule SMILES: NC1(CC(C1)C#N)C#N
Rotational constants A, B, C (GHz): 3.52196, 0.97713, 0.87437
Dipole moment mu (Debye): 4.2145
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1300.5011
Zero-point vibrational energy (Hartree): 0.125331
Internal energy at 0 K (Hartree): -396.941472
Internal energy at 298.15 K (Hartree): -396.932919
Enthalpy at 298.15 K (Hartree): -396.931974
Free energy at 298.15 K (Hartree): -396.974885
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1636.133081114
Atomization energy at 298.15 K (kcal/mol): -1644.9866055951
Atomization enthalpy at 298.15 K (kcal/mol): -1653.875898089
Atomization free energy at 298.15 K (kcal/mol): -1527.233286727