Molecule SMILES: CC1OCC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.55263, 1.4821, 1.31402
Dipole moment mu (Debye): 0.8824
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1064.3023
Zero-point vibrational energy (Hartree): 0.159053
Internal energy at 0 K (Hartree): -460.145671
Internal energy at 298.15 K (Hartree): -460.137177
Enthalpy at 298.15 K (Hartree): -460.136233
Free energy at 298.15 K (Hartree): -460.178079
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1800.0547471481
Atomization energy at 298.15 K (kcal/mol): -1811.6109528921
Atomization enthalpy at 298.15 K (kcal/mol): -1822.2798609101
Atomization free energy at 298.15 K (kcal/mol): -1670.6241132991