Molecule SMILES: CC1CC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.47384, 1.63782, 1.21117
Dipole moment mu (Debye): 4.2411
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1086.9506
Zero-point vibrational energy (Hartree): 0.173293
Internal energy at 0 K (Hartree): -366.030803
Internal energy at 298.15 K (Hartree): -366.02286
Enthalpy at 298.15 K (Hartree): -366.021916
Free energy at 298.15 K (Hartree): -366.062941
Heat capacity at 298.15 K (cal/mol K): 31.694
Atomization energy at 0 K (kcal/mol): -1989.0548103671
Atomization energy at 298.15 K (kcal/mol): -2001.8465813321
Atomization enthalpy at 298.15 K (kcal/mol): -2013.108485355
Atomization free energy at 298.15 K (kcal/mol): -1853.2292322991