Molecule SMILES: CCCC(CC)C(C)C
Rotational constants A, B, C (GHz): 1.78031, 0.9658, 0.7634
Dipole moment mu (Debye): 0.0794
Isotropic polarizability alpha (Bohr^3): 99.72
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.369
Electronic spatial extent r2 (Bohr^2): 1764.136
Zero-point vibrational energy (Hartree): 0.273168
Internal energy at 0 K (Hartree): -354.774161
Internal energy at 298.15 K (Hartree): -354.76181
Enthalpy at 298.15 K (Hartree): -354.760866
Free energy at 298.15 K (Hartree): -354.811835
Heat capacity at 298.15 K (cal/mol K): 45.324
Atomization energy at 0 K (kcal/mol): -2602.752337277
Atomization energy at 298.15 K (kcal/mol): -2620.7756507751
Atomization enthalpy at 298.15 K (kcal/mol): -2637.374518843
Atomization free energy at 298.15 K (kcal/mol): -2410.539427978