Molecule SMILES: OC1CC(O)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.56883, 1.47746, 0.98473
Dipole moment mu (Debye): 1.8592
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.1126
HOMO-LUMO gap (Hartree): 0.1409
Electronic spatial extent r2 (Bohr^2): 1122.5544
Zero-point vibrational energy (Hartree): 0.110772
Internal energy at 0 K (Hartree): -494.919866
Internal energy at 298.15 K (Hartree): -494.91137
Enthalpy at 298.15 K (Hartree): -494.910426
Free energy at 298.15 K (Hartree): -494.953163
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1522.3694644681
Atomization energy at 298.15 K (kcal/mol): -1530.369576709
Atomization enthalpy at 298.15 K (kcal/mol): -1538.666500707
Atomization free energy at 298.15 K (kcal/mol): -1419.9825859921