Molecule SMILES: CC(O)(CC(N)=O)C#N
Rotational constants A, B, C (GHz): 2.33822, 1.23926, 1.11095
Dipole moment mu (Debye): 5.6075
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1186.4659
Zero-point vibrational energy (Hartree): 0.134169
Internal energy at 0 K (Hartree): -455.199649
Internal energy at 298.15 K (Hartree): -455.189928
Enthalpy at 298.15 K (Hartree): -455.188984
Free energy at 298.15 K (Hartree): -455.234433
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -1673.3939380251
Atomization energy at 298.15 K (kcal/mol): -1682.402457229
Atomization enthalpy at 298.15 K (kcal/mol): -1691.885373237
Atomization free energy at 298.15 K (kcal/mol): -1558.465037166