Molecule SMILES: CN1CC=CC1(C)C#N
Rotational constants A, B, C (GHz): 2.08876, 1.62425, 1.42312
Dipole moment mu (Debye): 3.5432
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1063.3167
Zero-point vibrational energy (Hartree): 0.158587
Internal energy at 0 K (Hartree): -382.082904
Internal energy at 298.15 K (Hartree): -382.073804
Enthalpy at 298.15 K (Hartree): -382.07286
Free energy at 298.15 K (Hartree): -382.116311
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1873.144485432
Atomization energy at 298.15 K (kcal/mol): -1884.3210482311
Atomization enthalpy at 298.15 K (kcal/mol): -1894.989956249
Atomization free energy at 298.15 K (kcal/mol): -1744.492590252