Molecule SMILES: NC(=O)C1NC1C(N)=O
Rotational constants A, B, C (GHz): 2.66962, 1.18029, 1.09843
Dipole moment mu (Debye): 4.5646
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1163.1836
Zero-point vibrational energy (Hartree): 0.124833
Internal energy at 0 K (Hartree): -471.243313
Internal energy at 298.15 K (Hartree): -471.234375
Enthalpy at 298.15 K (Hartree): -471.233431
Free energy at 298.15 K (Hartree): -471.277536
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1552.189319657
Atomization energy at 298.15 K (kcal/mol): -1560.7999981551
Atomization enthalpy at 298.15 K (kcal/mol): -1569.689918158
Atomization free energy at 298.15 K (kcal/mol): -1443.285760216