Molecule SMILES: CC1(C)CCC1(C)C#N
Rotational constants A, B, C (GHz): 2.07272, 1.46881, 1.33287
Dipole moment mu (Debye): 4.0588
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1151.7987
Zero-point vibrational energy (Hartree): 0.192781
Internal energy at 0 K (Hartree): -367.234476
Internal energy at 298.15 K (Hartree): -367.224629
Enthalpy at 298.15 K (Hartree): -367.223685
Free energy at 298.15 K (Hartree): -367.268225
Heat capacity at 298.15 K (cal/mol K): 37.97
Atomization energy at 0 K (kcal/mol): -2116.51883101
Atomization energy at 298.15 K (kcal/mol): -2129.8929303271
Atomization enthalpy at 298.15 K (kcal/mol): -2142.34082636
Atomization free energy at 298.15 K (kcal/mol): -1968.333208169