Molecule SMILES: c1c([nH]nn1)CNC=O
Rotational constants A, B, C (GHz): 3.86184, 1.15464, 0.9466
Dipole moment mu (Debye): 6.4259
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1175.3551
Zero-point vibrational energy (Hartree): 0.115223
Internal energy at 0 K (Hartree): -450.151026
Internal energy at 298.15 K (Hartree): -450.143267
Enthalpy at 298.15 K (Hartree): -450.142323
Free energy at 298.15 K (Hartree): -450.183983
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1482.350077993
Atomization energy at 298.15 K (kcal/mol): -1490.812036858
Atomization enthalpy at 298.15 K (kcal/mol): -1499.108960856
Atomization free energy at 298.15 K (kcal/mol): -1379.2854897971