Molecule SMILES: CCC1(CCC#N)CN1
Rotational constants A, B, C (GHz): 2.78727, 0.87089, 0.72854
Dipole moment mu (Debye): 5.3548
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1590.1767
Zero-point vibrational energy (Hartree): 0.182326
Internal energy at 0 K (Hartree): -383.268597
Internal energy at 298.15 K (Hartree): -383.258658
Enthalpy at 298.15 K (Hartree): -383.257714
Free energy at 298.15 K (Hartree): -383.304201
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1989.3258942551
Atomization energy at 298.15 K (kcal/mol): -2001.7530824911
Atomization enthalpy at 298.15 K (kcal/mol): -2013.607982519
Atomization free energy at 298.15 K (kcal/mol): -1848.6816745761