Molecule SMILES: OC1CCC23CC12CC3
Rotational constants A, B, C (GHz): 2.66446, 1.63722, 1.3028
Dipole moment mu (Debye): 1.6669
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1060.525
Zero-point vibrational energy (Hartree): 0.184439
Internal energy at 0 K (Hartree): -387.061994
Internal energy at 298.15 K (Hartree): -387.054134
Enthalpy at 298.15 K (Hartree): -387.053189
Free energy at 298.15 K (Hartree): -387.093823
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -2020.5557621671
Atomization energy at 298.15 K (kcal/mol): -2034.288169123
Atomization enthalpy at 298.15 K (kcal/mol): -2046.142441642
Atomization free energy at 298.15 K (kcal/mol): -1877.902886179