Molecule SMILES: NC1=NC(CO)C(=O)N1
Rotational constants A, B, C (GHz): 2.23269, 1.47621, 0.93372
Dipole moment mu (Debye): 5.5254
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1198.5636
Zero-point vibrational energy (Hartree): 0.125833
Internal energy at 0 K (Hartree): -471.257098
Internal energy at 298.15 K (Hartree): -471.248624
Enthalpy at 298.15 K (Hartree): -471.24768
Free energy at 298.15 K (Hartree): -471.290386
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1560.839531222
Atomization energy at 298.15 K (kcal/mol): -1569.741373896
Atomization enthalpy at 298.15 K (kcal/mol): -1578.631293899
Atomization free energy at 298.15 K (kcal/mol): -1451.349250866