Molecule SMILES: N=C1NC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 3.08778, 1.50487, 1.01177
Dipole moment mu (Debye): 3.3441
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.1153
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 1065.0584
Zero-point vibrational energy (Hartree): 0.091118
Internal energy at 0 K (Hartree): -452.809653
Internal energy at 298.15 K (Hartree): -452.802491
Enthalpy at 298.15 K (Hartree): -452.801547
Free energy at 298.15 K (Hartree): -452.841657
Heat capacity at 298.15 K (cal/mol K): 26.751
Atomization energy at 0 K (kcal/mol): -1429.353177889
Atomization energy at 298.15 K (kcal/mol): -1436.413281648
Atomization enthalpy at 298.15 K (kcal/mol): -1443.524213636
Atomization free energy at 298.15 K (kcal/mol): -1339.421725554