Molecule SMILES: O=COC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.71359, 1.06671, 1.02631
Dipole moment mu (Debye): 2.93
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1144.1134
Zero-point vibrational energy (Hartree): 0.111586
Internal energy at 0 K (Hartree): -457.701041
Internal energy at 298.15 K (Hartree): -457.693832
Enthalpy at 298.15 K (Hartree): -457.692888
Free energy at 298.15 K (Hartree): -457.733319
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1521.7306603061
Atomization energy at 298.15 K (kcal/mol): -1530.5390041391
Atomization enthalpy at 298.15 K (kcal/mol): -1538.835928137
Atomization free energy at 298.15 K (kcal/mol): -1418.960373831