Molecule SMILES: CC(C)(C)C1CC2CC12
Rotational constants A, B, C (GHz): 2.74844, 1.21055, 1.12166
Dipole moment mu (Debye): 0.2665
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1279.8497
Zero-point vibrational energy (Hartree): 0.228401
Internal energy at 0 K (Hartree): -352.333419
Internal energy at 298.15 K (Hartree): -352.323762
Enthalpy at 298.15 K (Hartree): -352.322818
Free energy at 298.15 K (Hartree): -352.367127
Heat capacity at 298.15 K (cal/mol K): 38.68
Atomization energy at 0 K (kcal/mol): -2326.868005427
Atomization energy at 298.15 K (kcal/mol): -2343.0276171951
Atomization enthalpy at 298.15 K (kcal/mol): -2357.254501243
Atomization free energy at 298.15 K (kcal/mol): -2158.908318978