Molecule SMILES: N=C1NC(=O)C(C=O)=C1
Rotational constants A, B, C (GHz): 3.52934, 1.25235, 0.92435
Dipole moment mu (Debye): 3.7333
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.1117
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1152.3809
Zero-point vibrational energy (Hartree): 0.089773
Internal energy at 0 K (Hartree): -452.804929
Internal energy at 298.15 K (Hartree): -452.797286
Enthalpy at 298.15 K (Hartree): -452.796342
Free energy at 298.15 K (Hartree): -452.837584
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1426.388825373
Atomization energy at 298.15 K (kcal/mol): -1433.147097303
Atomization enthalpy at 298.15 K (kcal/mol): -1440.258029291
Atomization free energy at 298.15 K (kcal/mol): -1336.865881397