Molecule SMILES: CC1(NC2CC1C2)C#N
Rotational constants A, B, C (GHz): 2.80201, 1.5934, 1.33495
Dipole moment mu (Debye): 3.4632
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1022.9772
Zero-point vibrational energy (Hartree): 0.161513
Internal energy at 0 K (Hartree): -382.063338
Internal energy at 298.15 K (Hartree): -382.055572
Enthalpy at 298.15 K (Hartree): -382.054628
Free energy at 298.15 K (Hartree): -382.095192
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1860.866644338
Atomization energy at 298.15 K (kcal/mol): -1872.880304143
Atomization enthalpy at 298.15 K (kcal/mol): -1883.549212161
Atomization free energy at 298.15 K (kcal/mol): -1731.240227681