Molecule SMILES: CC(O)(C#N)C(=O)CO
Rotational constants A, B, C (GHz): 2.40889, 1.12055, 1.09084
Dipole moment mu (Debye): 3.8203
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1211.2474
Zero-point vibrational energy (Hartree): 0.119923
Internal energy at 0 K (Hartree): -475.037674
Internal energy at 298.15 K (Hartree): -475.027518
Enthalpy at 298.15 K (Hartree): -475.026574
Free energy at 298.15 K (Hartree): -475.073395
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -1584.024106245
Atomization energy at 298.15 K (kcal/mol): -1591.87110629
Atomization enthalpy at 298.15 K (kcal/mol): -1600.761026293
Atomization free energy at 298.15 K (kcal/mol): -1476.4207454521