Molecule SMILES: NC(C#N)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.92258, 1.04132, 0.99525
Dipole moment mu (Debye): 6.002
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1232.1513
Zero-point vibrational energy (Hartree): 0.123655
Internal energy at 0 K (Hartree): -471.236352
Internal energy at 298.15 K (Hartree): -471.226613
Enthalpy at 298.15 K (Hartree): -471.225668
Free energy at 298.15 K (Hartree): -471.271627
Heat capacity at 298.15 K (cal/mol K): 34.717
Atomization energy at 0 K (kcal/mol): -1547.821229508
Atomization energy at 298.15 K (kcal/mol): -1555.929273297
Atomization enthalpy at 298.15 K (kcal/mol): -1564.818565791
Atomization free energy at 298.15 K (kcal/mol): -1439.577809535