Molecule SMILES: CC12C3OC(C1O)C23C
Rotational constants A, B, C (GHz): 2.35916, 1.73243, 1.33425
Dipole moment mu (Debye): 2.4654
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1044.2505
Zero-point vibrational energy (Hartree): 0.15821
Internal energy at 0 K (Hartree): -422.97106
Internal energy at 298.15 K (Hartree): -422.962535
Enthalpy at 298.15 K (Hartree): -422.961591
Free energy at 298.15 K (Hartree): -423.003691
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1827.1606259121
Atomization energy at 298.15 K (kcal/mol): -1838.698006386
Atomization enthalpy at 298.15 K (kcal/mol): -1849.366914404
Atomization free energy at 298.15 K (kcal/mol): -1698.125950242