Molecule SMILES: C1CC(C1)CCCC#N
Rotational constants A, B, C (GHz): 5.79349, 0.55221, 0.5229
Dipole moment mu (Debye): 4.2143
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2977
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 2086.8993
Zero-point vibrational energy (Hartree): 0.194542
Internal energy at 0 K (Hartree): -367.227538
Internal energy at 298.15 K (Hartree): -367.217799
Enthalpy at 298.15 K (Hartree): -367.216855
Free energy at 298.15 K (Hartree): -367.263545
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -2112.165173568
Atomization energy at 298.15 K (kcal/mol): -2125.6070438571
Atomization enthalpy at 298.15 K (kcal/mol): -2138.05493989
Atomization free energy at 298.15 K (kcal/mol): -1965.396466049