Molecule SMILES: CC(C)CC1(C)CC1C
Rotational constants A, B, C (GHz): 2.37581, 0.96172, 0.88034
Dipole moment mu (Debye): 0.1499
Isotropic polarizability alpha (Bohr^3): 96.43
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1576.198
Zero-point vibrational energy (Hartree): 0.249927
Internal energy at 0 K (Hartree): -353.562062
Internal energy at 298.15 K (Hartree): -353.550679
Enthalpy at 298.15 K (Hartree): -353.549735
Free energy at 298.15 K (Hartree): -353.598128
Heat capacity at 298.15 K (cal/mol K): 43.053
Atomization energy at 0 K (kcal/mol): -2470.0009258001
Atomization energy at 298.15 K (kcal/mol): -2486.8545625221
Atomization enthalpy at 298.15 K (kcal/mol): -2502.26743858
Atomization free energy at 298.15 K (kcal/mol): -2290.149943801