Molecule SMILES: CC(C)C1CCCCC1
Rotational constants A, B, C (GHz): 2.85537, 1.03327, 0.81065
Dipole moment mu (Debye): 0.0472
Isotropic polarizability alpha (Bohr^3): 95.96
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3661
Electronic spatial extent r2 (Bohr^2): 1549.8073
Zero-point vibrational energy (Hartree): 0.253898
Internal energy at 0 K (Hartree): -353.593685
Internal energy at 298.15 K (Hartree): -353.583727
Enthalpy at 298.15 K (Hartree): -353.582783
Free energy at 298.15 K (Hartree): -353.628461
Heat capacity at 298.15 K (cal/mol K): 39.085
Atomization energy at 0 K (kcal/mol): -2489.844642907
Atomization energy at 298.15 K (kcal/mol): -2507.5924799541
Atomization enthalpy at 298.15 K (kcal/mol): -2523.005356012
Atomization free energy at 298.15 K (kcal/mol): -2309.1841742981