Molecule SMILES: O=CC12OCC3C1OC23
Rotational constants A, B, C (GHz): 2.94451, 1.79353, 1.27702
Dipole moment mu (Debye): 3.6907
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 944.1711
Zero-point vibrational energy (Hartree): 0.112159
Internal energy at 0 K (Hartree): -457.691004
Internal energy at 298.15 K (Hartree): -457.68422
Enthalpy at 298.15 K (Hartree): -457.683276
Free energy at 298.15 K (Hartree): -457.722313
Heat capacity at 298.15 K (cal/mol K): 26.395
Atomization energy at 0 K (kcal/mol): -1515.4323524731
Atomization energy at 298.15 K (kcal/mol): -1524.507387631
Atomization enthalpy at 298.15 K (kcal/mol): -1532.804311629
Atomization free energy at 298.15 K (kcal/mol): -1412.054009777