Molecule SMILES: c1c2c([nH]n1)CNC2=O
Rotational constants A, B, C (GHz): 3.40969, 1.61602, 1.10399
Dipole moment mu (Debye): 5.4068
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1000.575
Zero-point vibrational energy (Hartree): 0.105164
Internal energy at 0 K (Hartree): -432.919101
Internal energy at 298.15 K (Hartree): -432.912195
Enthalpy at 298.15 K (Hartree): -432.911251
Free energy at 298.15 K (Hartree): -432.951051
Heat capacity at 298.15 K (cal/mol K): 25.724
Atomization energy at 0 K (kcal/mol): -1485.7618444261
Atomization energy at 298.15 K (kcal/mol): -1493.871143233
Atomization enthalpy at 298.15 K (kcal/mol): -1501.575071226
Atomization free energy at 298.15 K (kcal/mol): -1389.0589424721