Molecule SMILES: CC(=O)C1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.24611, 1.41944, 1.20143
Dipole moment mu (Debye): 6.0418
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1109.2378
Zero-point vibrational energy (Hartree): 0.122372
Internal energy at 0 K (Hartree): -437.903953
Internal energy at 298.15 K (Hartree): -437.895022
Enthalpy at 298.15 K (Hartree): -437.894078
Free energy at 298.15 K (Hartree): -437.938027
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1636.7888280191
Atomization energy at 298.15 K (kcal/mol): -1645.4051540981
Atomization enthalpy at 298.15 K (kcal/mol): -1654.295074101
Atomization free energy at 298.15 K (kcal/mol): -1528.407983575