Molecule SMILES: CCC(C)C(C)C
Rotational constants A, B, C (GHz): 3.74455, 1.64436, 1.23926
Dipole moment mu (Debye): 0.0663
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2985
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3822
Electronic spatial extent r2 (Bohr^2): 1068.0204
Zero-point vibrational energy (Hartree): 0.216155
Internal energy at 0 K (Hartree): -276.201993
Internal energy at 298.15 K (Hartree): -276.192206
Enthalpy at 298.15 K (Hartree): -276.191262
Free energy at 298.15 K (Hartree): -276.237012
Heat capacity at 298.15 K (cal/mol K): 35.513
Atomization energy at 0 K (kcal/mol): -2052.093109489
Atomization energy at 298.15 K (kcal/mol): -2066.392784581
Atomization enthalpy at 298.15 K (kcal/mol): -2079.434931637
Atomization free energy at 298.15 K (kcal/mol): -1903.210324149