Molecule SMILES: CC(O)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.70861, 1.81682, 1.55233
Dipole moment mu (Debye): 5.1318
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 875.8814
Zero-point vibrational energy (Hartree): 0.105176
Internal energy at 0 K (Hartree): -415.900949
Internal energy at 298.15 K (Hartree): -415.892159
Enthalpy at 298.15 K (Hartree): -415.891215
Free energy at 298.15 K (Hartree): -415.934147
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1390.1476705871
Atomization energy at 298.15 K (kcal/mol): -1397.074114929
Atomization enthalpy at 298.15 K (kcal/mol): -1404.778670431
Atomization free energy at 298.15 K (kcal/mol): -1296.721620631