Molecule SMILES: OC(C=O)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.84989, 1.08545, 0.97588
Dipole moment mu (Debye): 2.3233
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1186.4615
Zero-point vibrational energy (Hartree): 0.113697
Internal energy at 0 K (Hartree): -453.96813
Internal energy at 298.15 K (Hartree): -453.960297
Enthalpy at 298.15 K (Hartree): -453.959353
Free energy at 298.15 K (Hartree): -454.001453
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1528.456301768
Atomization energy at 298.15 K (kcal/mol): -1536.8724524761
Atomization enthalpy at 298.15 K (kcal/mol): -1545.169376474
Atomization free energy at 298.15 K (kcal/mol): -1425.981572032