Molecule SMILES: CC1OC(=O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.37699, 1.66363, 1.05548
Dipole moment mu (Debye): 2.4736
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1086.5368
Zero-point vibrational energy (Hartree): 0.110635
Internal energy at 0 K (Hartree): -494.951247
Internal energy at 298.15 K (Hartree): -494.942758
Enthalpy at 298.15 K (Hartree): -494.941814
Free energy at 298.15 K (Hartree): -494.984668
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1542.0613243971
Atomization energy at 298.15 K (kcal/mol): -1550.065829201
Atomization enthalpy at 298.15 K (kcal/mol): -1558.362753199
Atomization free energy at 298.15 K (kcal/mol): -1439.752257037