Molecule SMILES: c1c(cnc(n1)N)C=O
Rotational constants A, B, C (GHz): 5.34039, 1.05258, 0.87927
Dipole moment mu (Debye): 3.9506
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1220.0897
Zero-point vibrational energy (Hartree): 0.102805
Internal energy at 0 K (Hartree): -432.948615
Internal energy at 298.15 K (Hartree): -432.940801
Enthalpy at 298.15 K (Hartree): -432.939857
Free energy at 298.15 K (Hartree): -432.981345
Heat capacity at 298.15 K (cal/mol K): 28.043
Atomization energy at 0 K (kcal/mol): -1504.282145052
Atomization energy at 298.15 K (kcal/mol): -1511.8216656871
Atomization enthalpy at 298.15 K (kcal/mol): -1519.52559368
Atomization free energy at 298.15 K (kcal/mol): -1408.068700118