Molecule SMILES: NC(=O)C1CN1C(N)=O
Rotational constants A, B, C (GHz): 3.15804, 1.21873, 0.96821
Dipole moment mu (Debye): 4.3679
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1181.7793
Zero-point vibrational energy (Hartree): 0.124797
Internal energy at 0 K (Hartree): -471.247983
Internal energy at 298.15 K (Hartree): -471.2392
Enthalpy at 298.15 K (Hartree): -471.238255
Free energy at 298.15 K (Hartree): -471.282179
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1555.119786687
Atomization energy at 298.15 K (kcal/mol): -1563.82772908
Atomization enthalpy at 298.15 K (kcal/mol): -1572.717021574
Atomization free energy at 298.15 K (kcal/mol): -1446.199284503