Molecule SMILES: CC(O)C1C2OC1C2=O
Rotational constants A, B, C (GHz): 3.71836, 1.01879, 0.97384
Dipole moment mu (Debye): 3.2049
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1250.5062
Zero-point vibrational energy (Hartree): 0.133465
Internal energy at 0 K (Hartree): -458.894862
Internal energy at 298.15 K (Hartree): -458.886255
Enthalpy at 298.15 K (Hartree): -458.88531
Free energy at 298.15 K (Hartree): -458.928368
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1643.0124622811
Atomization energy at 298.15 K (kcal/mol): -1652.72065402
Atomization enthalpy at 298.15 K (kcal/mol): -1662.202942519
Atomization free energy at 298.15 K (kcal/mol): -1527.641795086