Molecule SMILES: CN=c1[nH]c(=O)cno1
Rotational constants A, B, C (GHz): 3.85545, 1.22089, 0.93265
Dipole moment mu (Debye): 0.762
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1179.5651
Zero-point vibrational energy (Hartree): 0.100474
Internal energy at 0 K (Hartree): -470.004192
Internal energy at 298.15 K (Hartree): -469.995957
Enthalpy at 298.15 K (Hartree): -469.995013
Free energy at 298.15 K (Hartree): -470.038918
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1402.481359982
Atomization energy at 298.15 K (kcal/mol): -1409.756071819
Atomization enthalpy at 298.15 K (kcal/mol): -1417.459999812
Atomization free energy at 298.15 K (kcal/mol): -1307.26439934