Molecule SMILES: CC1(O)C2OCC(O)C12
Rotational constants A, B, C (GHz): 2.52762, 1.47572, 1.26825
Dipole moment mu (Debye): 1.4234
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1073.2081
Zero-point vibrational energy (Hartree): 0.158205
Internal energy at 0 K (Hartree): -460.135437
Internal energy at 298.15 K (Hartree): -460.126607
Enthalpy at 298.15 K (Hartree): -460.125663
Free energy at 298.15 K (Hartree): -460.168512
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1793.6328200421
Atomization energy at 298.15 K (kcal/mol): -1804.978182762
Atomization enthalpy at 298.15 K (kcal/mol): -1815.64709078
Atomization free energy at 298.15 K (kcal/mol): -1664.620734696