Molecule SMILES: CCCCC(C)CC#N
Rotational constants A, B, C (GHz): 5.32491, 0.52441, 0.50142
Dipole moment mu (Debye): 4.192
Isotropic polarizability alpha (Bohr^3): 91.13
HOMO energy (Hartree): -0.31
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 2240.7638
Zero-point vibrational energy (Hartree): 0.215743
Internal energy at 0 K (Hartree): -368.449276
Internal energy at 298.15 K (Hartree): -368.437974
Enthalpy at 298.15 K (Hartree): -368.437029
Free energy at 298.15 K (Hartree): -368.486774
Heat capacity at 298.15 K (cal/mol K): 39.986
Atomization energy at 0 K (kcal/mol): -2250.9651442961
Atomization energy at 298.15 K (kcal/mol): -2265.2033235061
Atomization enthalpy at 298.15 K (kcal/mol): -2278.83658404
Atomization free energy at 298.15 K (kcal/mol): -2091.7610909241