Molecule SMILES: CC(O)C12OC3CC1C23
Rotational constants A, B, C (GHz): 3.43655, 1.31192, 1.22549
Dipole moment mu (Debye): 2.0477
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1097.9463
Zero-point vibrational energy (Hartree): 0.15855
Internal energy at 0 K (Hartree): -422.95868
Internal energy at 298.15 K (Hartree): -422.950485
Enthalpy at 298.15 K (Hartree): -422.94954
Free energy at 298.15 K (Hartree): -422.991445
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1819.3920644921
Atomization energy at 298.15 K (kcal/mol): -1831.1365229361
Atomization enthalpy at 298.15 K (kcal/mol): -1841.804803445
Atomization free energy at 298.15 K (kcal/mol): -1690.4414750281