Molecule SMILES: CC1N(C)C1(C#N)C#N
Rotational constants A, B, C (GHz): 2.06114, 1.43567, 1.22166
Dipole moment mu (Debye): 5.0115
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1120.2696
Zero-point vibrational energy (Hartree): 0.122449
Internal energy at 0 K (Hartree): -396.918375
Internal energy at 298.15 K (Hartree): -396.908983
Enthalpy at 298.15 K (Hartree): -396.908039
Free energy at 298.15 K (Hartree): -396.952388
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1621.6395057411
Atomization energy at 298.15 K (kcal/mol): -1629.966550171
Atomization enthalpy at 298.15 K (kcal/mol): -1638.856470174
Atomization free energy at 298.15 K (kcal/mol): -1513.116216754