Molecule SMILES: OC12CCC11CC2CC1
Rotational constants A, B, C (GHz): 2.5617, 1.94851, 1.5648
Dipole moment mu (Debye): 1.3604
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 958.8593
Zero-point vibrational energy (Hartree): 0.184445
Internal energy at 0 K (Hartree): -387.002219
Internal energy at 298.15 K (Hartree): -386.994939
Enthalpy at 298.15 K (Hartree): -386.993994
Free energy at 298.15 K (Hartree): -387.033061
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -1983.0464116921
Atomization energy at 298.15 K (kcal/mol): -1997.1427738681
Atomization enthalpy at 298.15 K (kcal/mol): -2008.997046387
Atomization free energy at 298.15 K (kcal/mol): -1839.774184321