Molecule SMILES: CC(C)C(C)C
Rotational constants A, B, C (GHz): 4.19798, 2.86549, 1.86359
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.3016
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3838
Electronic spatial extent r2 (Bohr^2): 747.1084
Zero-point vibrational energy (Hartree): 0.187721
Internal energy at 0 K (Hartree): -236.916033
Internal energy at 298.15 K (Hartree): -236.907667
Enthalpy at 298.15 K (Hartree): -236.906723
Free energy at 298.15 K (Hartree): -236.94792
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1776.841306711
Atomization energy at 298.15 K (kcal/mol): -1789.366386351
Atomization enthalpy at 298.15 K (kcal/mol): -1800.630172901
Atomization free energy at 298.15 K (kcal/mol): -1648.49124336