Molecule SMILES: CC12C3OC1CC(O)C23
Rotational constants A, B, C (GHz): 2.51259, 1.62857, 1.36373
Dipole moment mu (Debye): 0.9652
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1031.6617
Zero-point vibrational energy (Hartree): 0.159554
Internal energy at 0 K (Hartree): -422.99267
Internal energy at 298.15 K (Hartree): -422.984693
Enthalpy at 298.15 K (Hartree): -422.983748
Free energy at 298.15 K (Hartree): -423.024916
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1840.721095402
Atomization energy at 298.15 K (kcal/mol): -1852.602350808
Atomization enthalpy at 298.15 K (kcal/mol): -1863.270631317
Atomization free energy at 298.15 K (kcal/mol): -1711.444828767