Molecule SMILES: CC1CCC(C)(C1)C#N
Rotational constants A, B, C (GHz): 2.45334, 1.18863, 1.09041
Dipole moment mu (Debye): 3.9382
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.3056
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 1283.5942
Zero-point vibrational energy (Hartree): 0.19471
Internal energy at 0 K (Hartree): -367.25889
Internal energy at 298.15 K (Hartree): -367.249316
Enthalpy at 298.15 K (Hartree): -367.248372
Free energy at 298.15 K (Hartree): -367.293532
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -2131.8388357361
Atomization energy at 298.15 K (kcal/mol): -2145.3842450101
Atomization enthalpy at 298.15 K (kcal/mol): -2157.832141043
Atomization free energy at 298.15 K (kcal/mol): -1984.2135784321