Molecule SMILES: CC(OCC#N)C(N)=O
Rotational constants A, B, C (GHz): 2.66462, 0.97702, 0.91476
Dipole moment mu (Debye): 4.7921
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1339.8033
Zero-point vibrational energy (Hartree): 0.134185
Internal energy at 0 K (Hartree): -455.180582
Internal energy at 298.15 K (Hartree): -455.170664
Enthalpy at 298.15 K (Hartree): -455.16972
Free energy at 298.15 K (Hartree): -455.216503
Heat capacity at 298.15 K (cal/mol K): 34.745
Atomization energy at 0 K (kcal/mol): -1661.4292239221
Atomization energy at 298.15 K (kcal/mol): -1670.314123853
Atomization enthalpy at 298.15 K (kcal/mol): -1679.797039861
Atomization free energy at 298.15 K (kcal/mol): -1547.2138007961