Molecule SMILES: CC(C=O)C(O)C#N
Rotational constants A, B, C (GHz): 3.61138, 1.22154, 1.14929
Dipole moment mu (Debye): 2.1457
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1060.2191
Zero-point vibrational energy (Hartree): 0.116007
Internal energy at 0 K (Hartree): -399.811677
Internal energy at 298.15 K (Hartree): -399.802617
Enthalpy at 298.15 K (Hartree): -399.801672
Free energy at 298.15 K (Hartree): -399.846166
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1482.732858483
Atomization energy at 298.15 K (kcal/mol): -1490.379055648
Atomization enthalpy at 298.15 K (kcal/mol): -1498.675979646
Atomization free energy at 298.15 K (kcal/mol): -1383.739548679