Molecule SMILES: CC12COC11CC(C1)O2
Rotational constants A, B, C (GHz): 2.57879, 2.03404, 1.64506
Dipole moment mu (Debye): 0.7302
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 908.4311
Zero-point vibrational energy (Hartree): 0.159974
Internal energy at 0 K (Hartree): -422.943508
Internal energy at 298.15 K (Hartree): -422.936453
Enthalpy at 298.15 K (Hartree): -422.935509
Free energy at 298.15 K (Hartree): -422.974314
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1809.8714979441
Atomization energy at 298.15 K (kcal/mol): -1822.331316648
Atomization enthalpy at 298.15 K (kcal/mol): -1833.000224666
Atomization free energy at 298.15 K (kcal/mol): -1679.691618349