Molecule SMILES: c1c(c(n[nH]1)N)C=O
Rotational constants A, B, C (GHz): 3.54956, 1.87059, 1.22674
Dipole moment mu (Debye): 2.8839
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 899.5038
Zero-point vibrational energy (Hartree): 0.097697
Internal energy at 0 K (Hartree): -394.814647
Internal energy at 298.15 K (Hartree): -394.80765
Enthalpy at 298.15 K (Hartree): -394.806706
Free energy at 298.15 K (Hartree): -394.845823
Heat capacity at 298.15 K (cal/mol K): 25.75
Atomization energy at 0 K (kcal/mol): -1324.064070288
Atomization energy at 298.15 K (kcal/mol): -1331.227085523
Atomization enthalpy at 298.15 K (kcal/mol): -1338.33864502
Atomization free energy at 298.15 K (kcal/mol): -1236.002594773