Molecule SMILES: CCC(C)C(C)(C)CC
Rotational constants A, B, C (GHz): 2.56259, 0.92705, 0.84499
Dipole moment mu (Debye): 0.0186
Isotropic polarizability alpha (Bohr^3): 98.95
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3649
Electronic spatial extent r2 (Bohr^2): 1632.7353
Zero-point vibrational energy (Hartree): 0.272741
Internal energy at 0 K (Hartree): -354.772429
Internal energy at 298.15 K (Hartree): -354.760229
Enthalpy at 298.15 K (Hartree): -354.759285
Free energy at 298.15 K (Hartree): -354.809054
Heat capacity at 298.15 K (cal/mol K): 46.246
Atomization energy at 0 K (kcal/mol): -2601.665491689
Atomization energy at 298.15 K (kcal/mol): -2619.7835590461
Atomization enthalpy at 298.15 K (kcal/mol): -2636.382427114
Atomization free energy at 298.15 K (kcal/mol): -2408.7943254491