Molecule SMILES: CCCC(C)(C)CC
Rotational constants A, B, C (GHz): 3.67654, 0.97154, 0.94726
Dipole moment mu (Debye): 0.0047
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3692
Electronic spatial extent r2 (Bohr^2): 1450.1416
Zero-point vibrational energy (Hartree): 0.244181
Internal energy at 0 K (Hartree): -315.490873
Internal energy at 298.15 K (Hartree): -315.479782
Enthalpy at 298.15 K (Hartree): -315.478838
Free energy at 298.15 K (Hartree): -315.526768
Heat capacity at 298.15 K (cal/mol K): 40.882
Atomization energy at 0 K (kcal/mol): -2329.1772385471
Atomization energy at 298.15 K (kcal/mol): -2345.3249276441
Atomization enthalpy at 298.15 K (kcal/mol): -2360.145435206
Atomization free energy at 298.15 K (kcal/mol): -2158.346070914