Molecule SMILES: c1c[nH]cnc(=O)c1=O
Rotational constants A, B, C (GHz): 2.56788, 1.7788, 1.19013
Dipole moment mu (Debye): 8.2134
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 979.0964
Zero-point vibrational energy (Hartree): 0.090982
Internal energy at 0 K (Hartree): -452.788953
Internal energy at 298.15 K (Hartree): -452.781699
Enthalpy at 298.15 K (Hartree): -452.780755
Free energy at 298.15 K (Hartree): -452.821081
Heat capacity at 298.15 K (cal/mol K): 26.599
Atomization energy at 0 K (kcal/mol): -1416.363741589
Atomization energy at 298.15 K (kcal/mol): -1423.36611452
Atomization enthalpy at 298.15 K (kcal/mol): -1430.477046508
Atomization free energy at 298.15 K (kcal/mol): -1326.51010037