Molecule SMILES: CCC(CC)CCC#N
Rotational constants A, B, C (GHz): 2.13578, 0.78605, 0.61126
Dipole moment mu (Debye): 4.3336
Isotropic polarizability alpha (Bohr^3): 90.72
HOMO energy (Hartree): -0.3088
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3477
Electronic spatial extent r2 (Bohr^2): 1878.8078
Zero-point vibrational energy (Hartree): 0.215911
Internal energy at 0 K (Hartree): -368.445215
Internal energy at 298.15 K (Hartree): -368.433911
Enthalpy at 298.15 K (Hartree): -368.432967
Free energy at 298.15 K (Hartree): -368.482794
Heat capacity at 298.15 K (cal/mol K): 40.033
Atomization energy at 0 K (kcal/mol): -2248.4168302471
Atomization energy at 298.15 K (kcal/mol): -2262.6537544391
Atomization enthalpy at 298.15 K (kcal/mol): -2276.287642482
Atomization free energy at 298.15 K (kcal/mol): -2089.2636051041