Molecule SMILES: C1OC2C3COCC23O1
Rotational constants A, B, C (GHz): 3.87635, 1.46702, 1.25632
Dipole moment mu (Debye): 1.1182
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 996.219
Zero-point vibrational energy (Hartree): 0.137933
Internal energy at 0 K (Hartree): -458.931772
Internal energy at 298.15 K (Hartree): -458.924887
Enthalpy at 298.15 K (Hartree): -458.923943
Free energy at 298.15 K (Hartree): -458.962977
Heat capacity at 298.15 K (cal/mol K): 27.021
Atomization energy at 0 K (kcal/mol): -1666.1738194711
Atomization energy at 298.15 K (kcal/mol): -1676.9625817081
Atomization enthalpy at 298.15 K (kcal/mol): -1686.4454977161
Atomization free energy at 298.15 K (kcal/mol): -1549.3592540671