Molecule SMILES: CC(C)CC1CCC1C
Rotational constants A, B, C (GHz): 2.88813, 0.88013, 0.74276
Dipole moment mu (Debye): 0.1661
Isotropic polarizability alpha (Bohr^3): 96.19
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3538
Electronic spatial extent r2 (Bohr^2): 1693.4257
Zero-point vibrational energy (Hartree): 0.25128
Internal energy at 0 K (Hartree): -353.560697
Internal energy at 298.15 K (Hartree): -353.549856
Enthalpy at 298.15 K (Hartree): -353.548912
Free energy at 298.15 K (Hartree): -353.596817
Heat capacity at 298.15 K (cal/mol K): 41.029
Atomization energy at 0 K (kcal/mol): -2469.144376015
Atomization energy at 298.15 K (kcal/mol): -2486.3381226151
Atomization enthalpy at 298.15 K (kcal/mol): -2501.750998673
Atomization free energy at 298.15 K (kcal/mol): -2289.327279502