Molecule SMILES: C1=C(C(=O)NC1=O)N
Rotational constants A, B, C (GHz): 4.09719, 1.86236, 1.28037
Dipole moment mu (Debye): 3.5869
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 854.589
Zero-point vibrational energy (Hartree): 0.084819
Internal energy at 0 K (Hartree): -414.748379
Internal energy at 298.15 K (Hartree): -414.741065
Enthalpy at 298.15 K (Hartree): -414.740121
Free energy at 298.15 K (Hartree): -414.780974
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1294.751242371
Atomization energy at 298.15 K (kcal/mol): -1300.826784509
Atomization enthalpy at 298.15 K (kcal/mol): -1307.345348001
Atomization free energy at 298.15 K (kcal/mol): -1214.31776626