Molecule SMILES: CC1CC11CC2C(C)C12
Rotational constants A, B, C (GHz): 2.63867, 1.35822, 1.15061
Dipole moment mu (Debye): 0.141
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1213.2261
Zero-point vibrational energy (Hartree): 0.205465
Internal energy at 0 K (Hartree): -351.117606
Internal energy at 298.15 K (Hartree): -351.108514
Enthalpy at 298.15 K (Hartree): -351.10757
Free energy at 298.15 K (Hartree): -351.150911
Heat capacity at 298.15 K (cal/mol K): 35.871
Atomization energy at 0 K (kcal/mol): -2191.7860255241
Atomization energy at 298.15 K (kcal/mol): -2206.5230743891
Atomization enthalpy at 298.15 K (kcal/mol): -2219.563966427
Atomization free energy at 298.15 K (kcal/mol): -2036.9444147201