Molecule SMILES: CC1C2CC(C2)C11CC1
Rotational constants A, B, C (GHz): 2.32506, 1.79476, 1.35407
Dipole moment mu (Debye): 0.2023
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3488
Electronic spatial extent r2 (Bohr^2): 1080.7962
Zero-point vibrational energy (Hartree): 0.207979
Internal energy at 0 K (Hartree): -351.13668
Internal energy at 298.15 K (Hartree): -351.128735
Enthalpy at 298.15 K (Hartree): -351.127791
Free energy at 298.15 K (Hartree): -351.168525
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -2203.7551321901
Atomization energy at 298.15 K (kcal/mol): -2219.2119338781
Atomization enthalpy at 298.15 K (kcal/mol): -2232.252825916
Atomization free energy at 298.15 K (kcal/mol): -2047.997358246