Molecule SMILES: NCC(O)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.10054, 1.35951, 1.21116
Dipole moment mu (Debye): 5.7153
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1124.0358
Zero-point vibrational energy (Hartree): 0.122844
Internal energy at 0 K (Hartree): -471.227978
Internal energy at 298.15 K (Hartree): -471.218028
Enthalpy at 298.15 K (Hartree): -471.217084
Free energy at 298.15 K (Hartree): -471.262764
Heat capacity at 298.15 K (cal/mol K): 35.751
Atomization energy at 0 K (kcal/mol): -1542.566469142
Atomization energy at 298.15 K (kcal/mol): -1550.542108532
Atomization enthalpy at 298.15 K (kcal/mol): -1559.432028535
Atomization free energy at 298.15 K (kcal/mol): -1434.016197268