Molecule SMILES: CN1CC1CCC#N
Rotational constants A, B, C (GHz): 5.08036, 0.94927, 0.87412
Dipole moment mu (Debye): 3.2299
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1309.2903
Zero-point vibrational energy (Hartree): 0.153335
Internal energy at 0 K (Hartree): -343.968181
Internal energy at 298.15 K (Hartree): -343.959511
Enthalpy at 298.15 K (Hartree): -343.958567
Free energy at 298.15 K (Hartree): -344.002075
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1705.002821373
Atomization energy at 298.15 K (kcal/mol): -1715.5600327891
Atomization enthalpy at 298.15 K (kcal/mol): -1725.636572311
Atomization free energy at 298.15 K (kcal/mol): -1585.783641481