Molecule SMILES: c1cn(c(=O)[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 2.92909, 1.58819, 1.05452
Dipole moment mu (Debye): 6.2755
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1051.1275
Zero-point vibrational energy (Hartree): 0.102535
Internal energy at 0 K (Hartree): -470.089902
Internal energy at 298.15 K (Hartree): -470.082053
Enthalpy at 298.15 K (Hartree): -470.081109
Free energy at 298.15 K (Hartree): -470.122614
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1456.265156372
Atomization energy at 298.15 K (kcal/mol): -1463.782086683
Atomization enthalpy at 298.15 K (kcal/mol): -1471.486014676
Atomization free energy at 298.15 K (kcal/mol): -1359.784392604