Molecule SMILES: OC12CC3C1CCCC23
Rotational constants A, B, C (GHz): 2.62682, 1.59476, 1.53845
Dipole moment mu (Debye): 1.1869
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1015.6895
Zero-point vibrational energy (Hartree): 0.185541
Internal energy at 0 K (Hartree): -387.065192
Internal energy at 298.15 K (Hartree): -387.057748
Enthalpy at 298.15 K (Hartree): -387.056804
Free energy at 298.15 K (Hartree): -387.09655
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -2022.5625359491
Atomization energy at 298.15 K (kcal/mol): -2036.5559866491
Atomization enthalpy at 298.15 K (kcal/mol): -2048.410886677
Atomization free energy at 298.15 K (kcal/mol): -1879.6141032221