Molecule SMILES: CCC(C)C(CC)CC
Rotational constants A, B, C (GHz): 1.68818, 1.01506, 0.8092
Dipole moment mu (Debye): 0.0731
Isotropic polarizability alpha (Bohr^3): 99.36
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3734
Electronic spatial extent r2 (Bohr^2): 1716.4392
Zero-point vibrational energy (Hartree): 0.273309
Internal energy at 0 K (Hartree): -354.775256
Internal energy at 298.15 K (Hartree): -354.762879
Enthalpy at 298.15 K (Hartree): -354.761934
Free energy at 298.15 K (Hartree): -354.813292
Heat capacity at 298.15 K (cal/mol K): 45.268
Atomization energy at 0 K (kcal/mol): -2603.4394596321
Atomization energy at 298.15 K (kcal/mol): -2621.4464578961
Atomization enthalpy at 298.15 K (kcal/mol): -2638.044698455
Atomization free energy at 298.15 K (kcal/mol): -2411.453708591