Molecule SMILES: CC1(O)C(O)C2CCC12
Rotational constants A, B, C (GHz): 2.16824, 1.65919, 1.34461
Dipole moment mu (Debye): 1.6388
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1078.6664
Zero-point vibrational energy (Hartree): 0.18141
Internal energy at 0 K (Hartree): -424.196199
Internal energy at 298.15 K (Hartree): -424.187056
Enthalpy at 298.15 K (Hartree): -424.186112
Free energy at 298.15 K (Hartree): -424.229666
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1968.094754749
Atomization energy at 298.15 K (kcal/mol): -1981.021440149
Atomization enthalpy at 298.15 K (kcal/mol): -1992.876340177
Atomization free energy at 298.15 K (kcal/mol): -1826.213714831