Molecule SMILES: c1cnc[nH]c(=O)c1=O
Rotational constants A, B, C (GHz): 2.70235, 1.73691, 1.05732
Dipole moment mu (Debye): 4.1765
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1024.9877
Zero-point vibrational energy (Hartree): 0.091402
Internal energy at 0 K (Hartree): -452.79588
Internal energy at 298.15 K (Hartree): -452.788694
Enthalpy at 298.15 K (Hartree): -452.787749
Free energy at 298.15 K (Hartree): -452.828643
Heat capacity at 298.15 K (cal/mol K): 26.045
Atomization energy at 0 K (kcal/mol): -1420.710496432
Atomization energy at 298.15 K (kcal/mol): -1427.7555399751
Atomization enthalpy at 298.15 K (kcal/mol): -1434.865844454
Atomization free energy at 298.15 K (kcal/mol): -1331.255323428