Molecule SMILES: CCCCCCC
Rotational constants A, B, C (GHz): 12.05905, 0.72076, 0.70066
Dipole moment mu (Debye): 0.0603
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2992
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3902
Electronic spatial extent r2 (Bohr^2): 1707.527
Zero-point vibrational energy (Hartree): 0.216981
Internal energy at 0 K (Hartree): -276.206318
Internal energy at 298.15 K (Hartree): -276.19656
Enthalpy at 298.15 K (Hartree): -276.195616
Free energy at 298.15 K (Hartree): -276.241061
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -2054.807085914
Atomization energy at 298.15 K (kcal/mol): -2069.124958767
Atomization enthalpy at 298.15 K (kcal/mol): -2082.167105823
Atomization free energy at 298.15 K (kcal/mol): -1905.75110809