Molecule SMILES: CC(C)C1CCC(C)C1
Rotational constants A, B, C (GHz): 3.0909, 0.92588, 0.75588
Dipole moment mu (Debye): 0.0885
Isotropic polarizability alpha (Bohr^3): 96.12
HOMO energy (Hartree): -0.2956
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3754
Electronic spatial extent r2 (Bohr^2): 1649.3795
Zero-point vibrational energy (Hartree): 0.252384
Internal energy at 0 K (Hartree): -353.590691
Internal energy at 298.15 K (Hartree): -353.580114
Enthalpy at 298.15 K (Hartree): -353.57917
Free energy at 298.15 K (Hartree): -353.626317
Heat capacity at 298.15 K (cal/mol K): 40.331
Atomization energy at 0 K (kcal/mol): -2487.965880961
Atomization energy at 298.15 K (kcal/mol): -2505.3252899371
Atomization enthalpy at 298.15 K (kcal/mol): -2520.738165995
Atomization free energy at 298.15 K (kcal/mol): -2307.838795002