Molecule SMILES: C1C(CO1)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.06203, 0.98591, 0.84295
Dipole moment mu (Debye): 3.0998
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1358.4147
Zero-point vibrational energy (Hartree): 0.133501
Internal energy at 0 K (Hartree): -458.957327
Internal energy at 298.15 K (Hartree): -458.948134
Enthalpy at 298.15 K (Hartree): -458.94719
Free energy at 298.15 K (Hartree): -458.993929
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1682.2098119661
Atomization energy at 298.15 K (kcal/mol): -1691.550283431
Atomization enthalpy at 298.15 K (kcal/mol): -1701.033199439
Atomization free energy at 298.15 K (kcal/mol): -1568.781912635