Molecule SMILES: CC(O)(CC#N)C(N)=O
Rotational constants A, B, C (GHz): 3.09897, 1.06458, 0.97445
Dipole moment mu (Debye): 4.5788
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1238.6467
Zero-point vibrational energy (Hartree): 0.133713
Internal energy at 0 K (Hartree): -455.198471
Internal energy at 298.15 K (Hartree): -455.188462
Enthalpy at 298.15 K (Hartree): -455.187518
Free energy at 298.15 K (Hartree): -455.233546
Heat capacity at 298.15 K (cal/mol K): 36.149
Atomization energy at 0 K (kcal/mol): -1672.654732423
Atomization energy at 298.15 K (kcal/mol): -1681.4825290351
Atomization enthalpy at 298.15 K (kcal/mol): -1690.9654450431
Atomization free energy at 298.15 K (kcal/mol): -1557.908436683