Molecule SMILES: CC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 3.64822, 2.36884, 1.60777
Dipole moment mu (Debye): 3.6266
Isotropic polarizability alpha (Bohr^3): 51.03
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 739.2555
Zero-point vibrational energy (Hartree): 0.087694
Internal energy at 0 K (Hartree): -360.538112
Internal energy at 298.15 K (Hartree): -360.530553
Enthalpy at 298.15 K (Hartree): -360.529608
Free energy at 298.15 K (Hartree): -360.570354
Heat capacity at 298.15 K (cal/mol K): 25.565
Atomization energy at 0 K (kcal/mol): -1215.2590297601
Atomization energy at 298.15 K (kcal/mol): -1221.180832193
Atomization enthalpy at 298.15 K (kcal/mol): -1227.699395685
Atomization free energy at 298.15 K (kcal/mol): -1137.35378741