Molecule SMILES: c1c(nc(cn1)N)C=O
Rotational constants A, B, C (GHz): 3.02064, 1.37045, 0.9432
Dipole moment mu (Debye): 3.5435
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1150.5864
Zero-point vibrational energy (Hartree): 0.102417
Internal energy at 0 K (Hartree): -432.92693
Internal energy at 298.15 K (Hartree): -432.919378
Enthalpy at 298.15 K (Hartree): -432.918434
Free energy at 298.15 K (Hartree): -432.959136
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1490.674612387
Atomization energy at 298.15 K (kcal/mol): -1498.37854038
Atomization enthalpy at 298.15 K (kcal/mol): -1506.082468373
Atomization free energy at 298.15 K (kcal/mol): -1394.132352737