Molecule SMILES: O=C1COCC2OC2C1
Rotational constants A, B, C (GHz): 2.598, 1.58681, 1.08932
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1076.5671
Zero-point vibrational energy (Hartree): 0.136632
Internal energy at 0 K (Hartree): -458.948486
Internal energy at 298.15 K (Hartree): -458.940862
Enthalpy at 298.15 K (Hartree): -458.939918
Free energy at 298.15 K (Hartree): -458.980933
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1676.6620048971
Atomization energy at 298.15 K (kcal/mol): -1686.987037983
Atomization enthalpy at 298.15 K (kcal/mol): -1696.469953991
Atomization free energy at 298.15 K (kcal/mol): -1560.626805671