Molecule SMILES: CC(C)CC1CC2CC12
Rotational constants A, B, C (GHz): 3.58771, 0.87677, 0.78437
Dipole moment mu (Debye): 0.3216
Isotropic polarizability alpha (Bohr^3): 92.53
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1590.9026
Zero-point vibrational energy (Hartree): 0.228824
Internal energy at 0 K (Hartree): -352.334858
Internal energy at 298.15 K (Hartree): -352.325094
Enthalpy at 298.15 K (Hartree): -352.32415
Free energy at 298.15 K (Hartree): -352.369756
Heat capacity at 298.15 K (cal/mol K): 37.725
Atomization energy at 0 K (kcal/mol): -2327.770990878
Atomization energy at 298.15 K (kcal/mol): -2343.8634591831
Atomization enthalpy at 298.15 K (kcal/mol): -2358.090343231
Atomization free energy at 298.15 K (kcal/mol): -2160.5580401391