Molecule SMILES: CC1C2CC(C2)C11CO1
Rotational constants A, B, C (GHz): 2.35606, 1.82958, 1.36134
Dipole moment mu (Debye): 1.8198
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1040.6833
Zero-point vibrational energy (Hartree): 0.184073
Internal energy at 0 K (Hartree): -387.062933
Internal energy at 298.15 K (Hartree): -387.055215
Enthalpy at 298.15 K (Hartree): -387.05427
Free energy at 298.15 K (Hartree): -387.094711
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -2021.1449931181
Atomization energy at 298.15 K (kcal/mol): -2034.9665063521
Atomization enthalpy at 298.15 K (kcal/mol): -2046.820778871
Atomization free energy at 298.15 K (kcal/mol): -1878.4601141711