Molecule SMILES: c1c(oc(=O)cn1)C=O
Rotational constants A, B, C (GHz): 3.74011, 1.24492, 0.93402
Dipole moment mu (Debye): 0.6803
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.1202
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1124.3857
Zero-point vibrational energy (Hartree): 0.07725
Internal energy at 0 K (Hartree): -472.66938
Internal energy at 298.15 K (Hartree): -472.662217
Enthalpy at 298.15 K (Hartree): -472.661273
Free energy at 298.15 K (Hartree): -472.701506
Heat capacity at 298.15 K (cal/mol K): 25.612
Atomization energy at 0 K (kcal/mol): -1353.6015464271
Atomization energy at 298.15 K (kcal/mol): -1359.7724699331
Atomization enthalpy at 298.15 K (kcal/mol): -1366.2904059161
Atomization free energy at 298.15 K (kcal/mol): -1270.4842143231