Molecule SMILES: C1CCC(C1)NCC#N
Rotational constants A, B, C (GHz): 5.30591, 0.69117, 0.63834
Dipole moment mu (Debye): 4.5308
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1740.975
Zero-point vibrational energy (Hartree): 0.184444
Internal energy at 0 K (Hartree): -383.288105
Internal energy at 298.15 K (Hartree): -383.278761
Enthalpy at 298.15 K (Hartree): -383.277817
Free energy at 298.15 K (Hartree): -383.323882
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -2001.567339827
Atomization energy at 298.15 K (kcal/mol): -2014.367895918
Atomization enthalpy at 298.15 K (kcal/mol): -2026.222795946
Atomization free energy at 298.15 K (kcal/mol): -1861.031679205