Molecule SMILES: C1C(=O)CN(C=N1)C=O
Rotational constants A, B, C (GHz): 3.48045, 1.18913, 0.91288
Dipole moment mu (Debye): 1.9904
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1193.6022
Zero-point vibrational energy (Hartree): 0.112976
Internal energy at 0 K (Hartree): -453.990992
Internal energy at 298.15 K (Hartree): -453.982987
Enthalpy at 298.15 K (Hartree): -453.982042
Free energy at 298.15 K (Hartree): -454.024834
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1542.8024125261
Atomization energy at 298.15 K (kcal/mol): -1551.110631686
Atomization enthalpy at 298.15 K (kcal/mol): -1559.406928175
Atomization free energy at 298.15 K (kcal/mol): -1440.653359961