Molecule SMILES: CCC12CC3(C)CC1C23
Rotational constants A, B, C (GHz): 3.64219, 1.13158, 1.06124
Dipole moment mu (Debye): 0.2788
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1290.0041
Zero-point vibrational energy (Hartree): 0.205583
Internal energy at 0 K (Hartree): -351.121771
Internal energy at 298.15 K (Hartree): -351.112846
Enthalpy at 298.15 K (Hartree): -351.111902
Free energy at 298.15 K (Hartree): -351.15497
Heat capacity at 298.15 K (cal/mol K): 35.413
Atomization energy at 0 K (kcal/mol): -2194.3996005091
Atomization energy at 298.15 K (kcal/mol): -2209.2414433771
Atomization enthalpy at 298.15 K (kcal/mol): -2222.282335415
Atomization free energy at 298.15 K (kcal/mol): -2039.4914737511