Molecule SMILES: CC1(CNC1C#N)C#N
Rotational constants A, B, C (GHz): 2.38792, 1.33338, 1.12984
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1125.5483
Zero-point vibrational energy (Hartree): 0.124607
Internal energy at 0 K (Hartree): -396.930732
Internal energy at 298.15 K (Hartree): -396.92206
Enthalpy at 298.15 K (Hartree): -396.921115
Free energy at 298.15 K (Hartree): -396.96414
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1629.393634454
Atomization energy at 298.15 K (kcal/mol): -1638.172485364
Atomization enthalpy at 298.15 K (kcal/mol): -1647.061777858
Atomization free energy at 298.15 K (kcal/mol): -1520.490702522