Molecule SMILES: O=C1C2CC3OCC13O2
Rotational constants A, B, C (GHz): 2.56, 1.97931, 1.61132
Dipole moment mu (Debye): 2.2714
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 868.7819
Zero-point vibrational energy (Hartree): 0.112766
Internal energy at 0 K (Hartree): -457.67423
Internal energy at 298.15 K (Hartree): -457.667564
Enthalpy at 298.15 K (Hartree): -457.66662
Free energy at 298.15 K (Hartree): -457.705172
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1504.9065165071
Atomization energy at 298.15 K (kcal/mol): -1514.0555977271
Atomization enthalpy at 298.15 K (kcal/mol): -1522.3525217251
Atomization free energy at 298.15 K (kcal/mol): -1401.297878008