Molecule SMILES: c1c(oc(=O)[nH]1)CC=O
Rotational constants A, B, C (GHz): 4.50341, 0.88908, 0.80052
Dipole moment mu (Debye): 3.8239
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1351.8626
Zero-point vibrational energy (Hartree): 0.100032
Internal energy at 0 K (Hartree): -473.884853
Internal energy at 298.15 K (Hartree): -473.876653
Enthalpy at 298.15 K (Hartree): -473.875708
Free energy at 298.15 K (Hartree): -473.919144
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1488.4701732701
Atomization energy at 298.15 K (kcal/mol): -1495.7674754311
Atomization enthalpy at 298.15 K (kcal/mol): -1503.470775915
Atomization free energy at 298.15 K (kcal/mol): -1393.340436379