Molecule SMILES: CC(C)C(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.10313, 1.1819, 0.94363
Dipole moment mu (Debye): 0.0872
Isotropic polarizability alpha (Bohr^3): 98.77
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3638
Electronic spatial extent r2 (Bohr^2): 1489.2097
Zero-point vibrational energy (Hartree): 0.272881
Internal energy at 0 K (Hartree): -354.766157
Internal energy at 298.15 K (Hartree): -354.754233
Enthalpy at 298.15 K (Hartree): -354.753289
Free energy at 298.15 K (Hartree): -354.802108
Heat capacity at 298.15 K (cal/mol K): 46.386
Atomization energy at 0 K (kcal/mol): -2597.7297552411
Atomization energy at 298.15 K (kcal/mol): -2616.0210150821
Atomization enthalpy at 298.15 K (kcal/mol): -2632.61988315
Atomization free energy at 298.15 K (kcal/mol): -2404.435647935