Molecule SMILES: c1c(oc(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 5.44416, 1.49568, 1.17333
Dipole moment mu (Debye): 6.3659
Isotropic polarizability alpha (Bohr^3): 58.37
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 909.6491
Zero-point vibrational energy (Hartree): 0.072679
Internal energy at 0 K (Hartree): -434.599108
Internal energy at 298.15 K (Hartree): -434.592669
Enthalpy at 298.15 K (Hartree): -434.591725
Free energy at 298.15 K (Hartree): -434.630026
Heat capacity at 298.15 K (cal/mol K): 23.06
Atomization energy at 0 K (kcal/mol): -1213.3532849271
Atomization energy at 298.15 K (kcal/mol): -1219.089344696
Atomization enthalpy at 298.15 K (kcal/mol): -1225.014912183
Atomization free energy at 298.15 K (kcal/mol): -1138.605040356