Molecule SMILES: OCC(=O)C1COCO1
Rotational constants A, B, C (GHz): 3.53312, 1.02952, 0.8854
Dipole moment mu (Debye): 2.0971
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1289.9433
Zero-point vibrational energy (Hartree): 0.134901
Internal energy at 0 K (Hartree): -496.10209
Internal energy at 298.15 K (Hartree): -496.093281
Enthalpy at 298.15 K (Hartree): -496.092337
Free energy at 298.15 K (Hartree): -496.137389
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1636.3740445701
Atomization energy at 298.15 K (kcal/mol): -1645.954851982
Atomization enthalpy at 298.15 K (kcal/mol): -1655.43776799
Atomization free energy at 298.15 K (kcal/mol): -1521.8724773401