Molecule SMILES: CC1CC2(NC12C)C#N
Rotational constants A, B, C (GHz): 2.96844, 1.27779, 1.06187
Dipole moment mu (Debye): 3.7627
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1191.3321
Zero-point vibrational energy (Hartree): 0.158944
Internal energy at 0 K (Hartree): -382.057125
Internal energy at 298.15 K (Hartree): -382.048121
Enthalpy at 298.15 K (Hartree): -382.047177
Free energy at 298.15 K (Hartree): -382.090488
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1856.967930921
Atomization energy at 298.15 K (kcal/mol): -1868.204734584
Atomization enthalpy at 298.15 K (kcal/mol): -1878.873642602
Atomization free energy at 298.15 K (kcal/mol): -1728.288425345