Molecule SMILES: CC1(CC2CN2C1)C#N
Rotational constants A, B, C (GHz): 3.27739, 1.24699, 1.19142
Dipole moment mu (Debye): 4.0252
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1117.3942
Zero-point vibrational energy (Hartree): 0.160721
Internal energy at 0 K (Hartree): -382.068318
Internal energy at 298.15 K (Hartree): -382.060066
Enthalpy at 298.15 K (Hartree): -382.059122
Free energy at 298.15 K (Hartree): -382.100882
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1863.991639158
Atomization energy at 298.15 K (kcal/mol): -1875.7003295891
Atomization enthalpy at 298.15 K (kcal/mol): -1886.369237607
Atomization free energy at 298.15 K (kcal/mol): -1734.8107538911