Molecule SMILES: c1cocnc(=O)c1=O
Rotational constants A, B, C (GHz): 2.62264, 1.76903, 1.19522
Dipole moment mu (Debye): 5.63
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 960.0766
Zero-point vibrational energy (Hartree): 0.077776
Internal energy at 0 K (Hartree): -472.652812
Internal energy at 298.15 K (Hartree): -472.645668
Enthalpy at 298.15 K (Hartree): -472.644724
Free energy at 298.15 K (Hartree): -472.684937
Heat capacity at 298.15 K (cal/mol K): 25.666
Atomization energy at 0 K (kcal/mol): -1343.2049773151
Atomization energy at 298.15 K (kcal/mol): -1349.387823492
Atomization enthalpy at 298.15 K (kcal/mol): -1355.905759475
Atomization free energy at 298.15 K (kcal/mol): -1260.087017702