Molecule SMILES: CCC1(C)CC(C1)C#N
Rotational constants A, B, C (GHz): 3.60395, 0.87971, 0.82874
Dipole moment mu (Debye): 4.4867
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1487.9374
Zero-point vibrational energy (Hartree): 0.193454
Internal energy at 0 K (Hartree): -367.232624
Internal energy at 298.15 K (Hartree): -367.22278
Enthalpy at 298.15 K (Hartree): -367.221836
Free energy at 298.15 K (Hartree): -367.267373
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -2115.356684342
Atomization energy at 298.15 K (kcal/mol): -2128.7326661861
Atomization enthalpy at 298.15 K (kcal/mol): -2141.180562219
Atomization free energy at 298.15 K (kcal/mol): -1967.7985705011