Molecule SMILES: CC(O)C(C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.85463, 1.63697, 0.90542
Dipole moment mu (Debye): 6.4485
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1238.6142
Zero-point vibrational energy (Hartree): 0.134413
Internal energy at 0 K (Hartree): -455.190814
Internal energy at 298.15 K (Hartree): -455.181028
Enthalpy at 298.15 K (Hartree): -455.180084
Free energy at 298.15 K (Hartree): -455.226036
Heat capacity at 298.15 K (cal/mol K): 35.376
Atomization energy at 0 K (kcal/mol): -1667.8498960101
Atomization energy at 298.15 K (kcal/mol): -1676.8176271291
Atomization enthalpy at 298.15 K (kcal/mol): -1686.3005431371
Atomization free energy at 298.15 K (kcal/mol): -1553.1958440931