Molecule SMILES: CCC(O)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.08782, 1.32988, 1.20378
Dipole moment mu (Debye): 4.4696
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1157.9839
Zero-point vibrational energy (Hartree): 0.133379
Internal energy at 0 K (Hartree): -455.190767
Internal energy at 298.15 K (Hartree): -455.180495
Enthalpy at 298.15 K (Hartree): -455.179551
Free energy at 298.15 K (Hartree): -455.226249
Heat capacity at 298.15 K (cal/mol K): 36.541
Atomization energy at 0 K (kcal/mol): -1667.8204030871
Atomization energy at 298.15 K (kcal/mol): -1676.483164832
Atomization enthalpy at 298.15 K (kcal/mol): -1685.96608084
Atomization free energy at 298.15 K (kcal/mol): -1553.32950351