Molecule SMILES: OC1CC2C3CC2(C1)O3
Rotational constants A, B, C (GHz): 3.42016, 1.40787, 1.33889
Dipole moment mu (Debye): 2.9403
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1020.1453
Zero-point vibrational energy (Hartree): 0.160254
Internal energy at 0 K (Hartree): -422.935236
Internal energy at 298.15 K (Hartree): -422.9279
Enthalpy at 298.15 K (Hartree): -422.926955
Free energy at 298.15 K (Hartree): -422.966973
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1804.680743496
Atomization energy at 298.15 K (kcal/mol): -1816.9642321711
Atomization enthalpy at 298.15 K (kcal/mol): -1827.63251268
Atomization free energy at 298.15 K (kcal/mol): -1675.08507478