Molecule SMILES: OC12CC3CC1CCC23
Rotational constants A, B, C (GHz): 2.27874, 2.11659, 1.66095
Dipole moment mu (Debye): 1.2033
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 941.675
Zero-point vibrational energy (Hartree): 0.186321
Internal energy at 0 K (Hartree): -387.096495
Internal energy at 298.15 K (Hartree): -387.089439
Enthalpy at 298.15 K (Hartree): -387.088495
Free energy at 298.15 K (Hartree): -387.127298
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -2042.2054501761
Atomization energy at 298.15 K (kcal/mol): -2056.4423743681
Atomization enthalpy at 298.15 K (kcal/mol): -2068.297274396
Atomization free energy at 298.15 K (kcal/mol): -1898.9087499541