Molecule SMILES: OC12CC1C1(CC1)CC2
Rotational constants A, B, C (GHz): 3.16213, 1.28221, 1.18317
Dipole moment mu (Debye): 1.2839
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1151.4991
Zero-point vibrational energy (Hartree): 0.183409
Internal energy at 0 K (Hartree): -387.076167
Internal energy at 298.15 K (Hartree): -387.068
Enthalpy at 298.15 K (Hartree): -387.067056
Free energy at 298.15 K (Hartree): -387.108327
Heat capacity at 298.15 K (cal/mol K): 33.584
Atomization energy at 0 K (kcal/mol): -2029.449447224
Atomization energy at 298.15 K (kcal/mol): -2042.989208917
Atomization enthalpy at 298.15 K (kcal/mol): -2054.844108945
Atomization free energy at 298.15 K (kcal/mol): -1887.004276715