Molecule SMILES: NC(=O)C(O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.88231, 1.58606, 1.39947
Dipole moment mu (Debye): 3.5158
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1005.3994
Zero-point vibrational energy (Hartree): 0.086567
Internal energy at 0 K (Hartree): -489.924702
Internal energy at 298.15 K (Hartree): -489.915734
Enthalpy at 298.15 K (Hartree): -489.91479
Free energy at 298.15 K (Hartree): -489.958577
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1364.8716080671
Atomization energy at 298.15 K (kcal/mol): -1370.797803063
Atomization enthalpy at 298.15 K (kcal/mol): -1377.908735051
Atomization free energy at 298.15 K (kcal/mol): -1275.858201399