Molecule SMILES: OC12CCC3CC1CC23
Rotational constants A, B, C (GHz): 2.43556, 2.12309, 1.54579
Dipole moment mu (Debye): 1.2915
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 948.914
Zero-point vibrational energy (Hartree): 0.186272
Internal energy at 0 K (Hartree): -387.092819
Internal energy at 298.15 K (Hartree): -387.085816
Enthalpy at 298.15 K (Hartree): -387.084871
Free energy at 298.15 K (Hartree): -387.123538
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -2039.8987270921
Atomization energy at 298.15 K (kcal/mol): -2054.1689092611
Atomization enthalpy at 298.15 K (kcal/mol): -2066.02318178
Atomization free energy at 298.15 K (kcal/mol): -1896.549316114