Molecule SMILES: CC(C)CC1CC1(C)C
Rotational constants A, B, C (GHz): 3.10026, 0.78558, 0.70805
Dipole moment mu (Debye): 0.0518
Isotropic polarizability alpha (Bohr^3): 97.49
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1796.2912
Zero-point vibrational energy (Hartree): 0.249799
Internal energy at 0 K (Hartree): -353.564133
Internal energy at 298.15 K (Hartree): -353.552704
Enthalpy at 298.15 K (Hartree): -353.55176
Free energy at 298.15 K (Hartree): -353.600657
Heat capacity at 298.15 K (cal/mol K): 43.043
Atomization energy at 0 K (kcal/mol): -2471.3004969391
Atomization energy at 298.15 K (kcal/mol): -2488.1252682471
Atomization enthalpy at 298.15 K (kcal/mol): -2503.538144305
Atomization free energy at 298.15 K (kcal/mol): -2291.7369140621