Molecule SMILES: CC12C3OC1C(O)C23O
Rotational constants A, B, C (GHz): 2.02603, 1.78319, 1.59592
Dipole moment mu (Debye): 2.2513
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 973.2264
Zero-point vibrational energy (Hartree): 0.134238
Internal energy at 0 K (Hartree): -458.882597
Internal energy at 298.15 K (Hartree): -458.87427
Enthalpy at 298.15 K (Hartree): -458.873326
Free energy at 298.15 K (Hartree): -458.915023
Heat capacity at 298.15 K (cal/mol K): 32.036
Atomization energy at 0 K (kcal/mol): -1635.3160643961
Atomization energy at 298.15 K (kcal/mol): -1645.1999586551
Atomization enthalpy at 298.15 K (kcal/mol): -1654.6828746631
Atomization free energy at 298.15 K (kcal/mol): -1519.2676874811