Molecule SMILES: O=C1COC2C3CC12O3
Rotational constants A, B, C (GHz): 2.9054, 1.82583, 1.37479
Dipole moment mu (Debye): 2.4912
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 913.7504
Zero-point vibrational energy (Hartree): 0.11233
Internal energy at 0 K (Hartree): -457.662544
Internal energy at 298.15 K (Hartree): -457.655871
Enthalpy at 298.15 K (Hartree): -457.654926
Free energy at 298.15 K (Hartree): -457.693615
Heat capacity at 298.15 K (cal/mol K): 26.443
Atomization energy at 0 K (kcal/mol): -1497.5734463331
Atomization energy at 298.15 K (kcal/mol): -1506.71813499
Atomization enthalpy at 298.15 K (kcal/mol): -1515.014431479
Atomization free energy at 298.15 K (kcal/mol): -1394.0457564951