Molecule SMILES: CCC(CC)(CC)C#N
Rotational constants A, B, C (GHz): 1.65006, 1.45557, 1.03657
Dipole moment mu (Debye): 3.9395
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.307
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.35
Electronic spatial extent r2 (Bohr^2): 1356.1314
Zero-point vibrational energy (Hartree): 0.215811
Internal energy at 0 K (Hartree): -368.445841
Internal energy at 298.15 K (Hartree): -368.434631
Enthalpy at 298.15 K (Hartree): -368.433687
Free energy at 298.15 K (Hartree): -368.481847
Heat capacity at 298.15 K (cal/mol K): 40.984
Atomization energy at 0 K (kcal/mol): -2248.809650881
Atomization energy at 298.15 K (kcal/mol): -2263.1055609191
Atomization enthalpy at 298.15 K (kcal/mol): -2276.739448962
Atomization free energy at 298.15 K (kcal/mol): -2088.6693540811