Molecule SMILES: N=C1CNC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.9786, 1.47445, 1.00374
Dipole moment mu (Debye): 3.9065
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1089.1777
Zero-point vibrational energy (Hartree): 0.103295
Internal energy at 0 K (Hartree): -470.073964
Internal energy at 298.15 K (Hartree): -470.066312
Enthalpy at 298.15 K (Hartree): -470.065368
Free energy at 298.15 K (Hartree): -470.106761
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1446.26391793
Atomization energy at 298.15 K (kcal/mol): -1453.904467514
Atomization enthalpy at 298.15 K (kcal/mol): -1461.608395507
Atomization free energy at 298.15 K (kcal/mol): -1349.836492427