Molecule SMILES: CC1(C)C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.26512, 1.62151, 1.2901
Dipole moment mu (Debye): 4.018
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1073.8776
Zero-point vibrational energy (Hartree): 0.158681
Internal energy at 0 K (Hartree): -382.043406
Internal energy at 298.15 K (Hartree): -382.034651
Enthalpy at 298.15 K (Hartree): -382.033707
Free energy at 298.15 K (Hartree): -382.076323
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1848.35913495
Atomization energy at 298.15 K (kcal/mol): -1859.7521883541
Atomization enthalpy at 298.15 K (kcal/mol): -1870.421096372
Atomization free energy at 298.15 K (kcal/mol): -1719.3997603601