Molecule SMILES: C1=C(NC(=O)C1=O)C=O
Rotational constants A, B, C (GHz): 3.64224, 1.18754, 0.89555
Dipole moment mu (Debye): 3.9249
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.1338
HOMO-LUMO gap (Hartree): 0.1238
Electronic spatial extent r2 (Bohr^2): 1161.2
Zero-point vibrational energy (Hartree): 0.076959
Internal energy at 0 K (Hartree): -472.681802
Internal energy at 298.15 K (Hartree): -472.674264
Enthalpy at 298.15 K (Hartree): -472.67332
Free energy at 298.15 K (Hartree): -472.714302
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1361.3964632251
Atomization energy at 298.15 K (kcal/mol): -1367.332070856
Atomization enthalpy at 298.15 K (kcal/mol): -1373.850006839
Atomization free energy at 298.15 K (kcal/mol): -1278.513819487