Molecule SMILES: CC1(C)CN2CC12C#N
Rotational constants A, B, C (GHz): 2.24253, 1.62455, 1.27524
Dipole moment mu (Debye): 4.5505
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1082.3978
Zero-point vibrational energy (Hartree): 0.158633
Internal energy at 0 K (Hartree): -382.046893
Internal energy at 298.15 K (Hartree): -382.038101
Enthalpy at 298.15 K (Hartree): -382.037157
Free energy at 298.15 K (Hartree): -382.07982
Heat capacity at 298.15 K (cal/mol K): 33.716
Atomization energy at 0 K (kcal/mol): -1850.547258833
Atomization energy at 298.15 K (kcal/mol): -1861.917094404
Atomization enthalpy at 298.15 K (kcal/mol): -1872.586002422
Atomization free energy at 298.15 K (kcal/mol): -1721.594159333