Molecule SMILES: CC1(C)CNC1C#N
Rotational constants A, B, C (GHz): 2.96685, 1.72291, 1.44388
Dipole moment mu (Debye): 4.6068
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 951.2765
Zero-point vibrational energy (Hartree): 0.153685
Internal energy at 0 K (Hartree): -343.98247
Internal energy at 298.15 K (Hartree): -343.97409
Enthalpy at 298.15 K (Hartree): -343.973146
Free energy at 298.15 K (Hartree): -344.014918
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1713.969297474
Atomization energy at 298.15 K (kcal/mol): -1724.7084865
Atomization enthalpy at 298.15 K (kcal/mol): -1734.785026022
Atomization free energy at 298.15 K (kcal/mol): -1593.8427395681