Molecule SMILES: c1cn[nH]c(=O)c(=O)n1
Rotational constants A, B, C (GHz): 2.54272, 1.8961, 1.23975
Dipole moment mu (Debye): 4.8303
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.1018
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 935.7518
Zero-point vibrational energy (Hartree): 0.078644
Internal energy at 0 K (Hartree): -468.815267
Internal energy at 298.15 K (Hartree): -468.808216
Enthalpy at 298.15 K (Hartree): -468.807272
Free energy at 298.15 K (Hartree): -468.847153
Heat capacity at 298.15 K (cal/mol K): 25.576
Atomization energy at 0 K (kcal/mol): -1284.271842071
Atomization energy at 298.15 K (kcal/mol): -1290.512419076
Atomization enthalpy at 298.15 K (kcal/mol): -1297.030355059
Atomization free energy at 298.15 K (kcal/mol): -1200.643717641