Molecule SMILES: CC1(CC(N)C#N)CC1
Rotational constants A, B, C (GHz): 3.17022, 0.88394, 0.85964
Dipole moment mu (Debye): 4.8558
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1456.8598
Zero-point vibrational energy (Hartree): 0.181987
Internal energy at 0 K (Hartree): -383.267523
Internal energy at 298.15 K (Hartree): -383.257471
Enthalpy at 298.15 K (Hartree): -383.256527
Free energy at 298.15 K (Hartree): -383.302667
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -1988.651949589
Atomization energy at 298.15 K (kcal/mol): -2001.0082293081
Atomization enthalpy at 298.15 K (kcal/mol): -2012.863129336
Atomization free energy at 298.15 K (kcal/mol): -1847.71907577