Molecule SMILES: CC1OC2CC(O)C12C
Rotational constants A, B, C (GHz): 1.87658, 1.63052, 1.53509
Dipole moment mu (Debye): 0.6715
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1080.9127
Zero-point vibrational energy (Hartree): 0.181097
Internal energy at 0 K (Hartree): -424.196429
Internal energy at 298.15 K (Hartree): -424.18717
Enthalpy at 298.15 K (Hartree): -424.186226
Free energy at 298.15 K (Hartree): -424.230075
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -1968.2390818191
Atomization energy at 298.15 K (kcal/mol): -1981.0929761751
Atomization enthalpy at 298.15 K (kcal/mol): -1992.947876203
Atomization free energy at 298.15 K (kcal/mol): -1826.470366012