Molecule SMILES: CC1(C)CCC1CC#N
Rotational constants A, B, C (GHz): 2.96549, 0.96552, 0.89116
Dipole moment mu (Debye): 4.2482
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1419.9277
Zero-point vibrational energy (Hartree): 0.193449
Internal energy at 0 K (Hartree): -367.232089
Internal energy at 298.15 K (Hartree): -367.222335
Enthalpy at 298.15 K (Hartree): -367.22139
Free energy at 298.15 K (Hartree): -367.266612
Heat capacity at 298.15 K (cal/mol K): 36.82
Atomization energy at 0 K (kcal/mol): -2115.020967027
Atomization energy at 298.15 K (kcal/mol): -2128.4534246811
Atomization enthalpy at 298.15 K (kcal/mol): -2140.900693205
Atomization free energy at 298.15 K (kcal/mol): -1967.3210361521