Molecule SMILES: COC(=O)C(O)CC#N
Rotational constants A, B, C (GHz): 3.51986, 0.88635, 0.74031
Dipole moment mu (Debye): 5.9847
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1468.537
Zero-point vibrational energy (Hartree): 0.122026
Internal energy at 0 K (Hartree): -475.064378
Internal energy at 298.15 K (Hartree): -475.05451
Enthalpy at 298.15 K (Hartree): -475.053566
Free energy at 298.15 K (Hartree): -475.100411
Heat capacity at 298.15 K (cal/mol K): 33.341
Atomization energy at 0 K (kcal/mol): -1600.7811065811
Atomization energy at 298.15 K (kcal/mol): -1608.808829218
Atomization enthalpy at 298.15 K (kcal/mol): -1617.698749221
Atomization free energy at 298.15 K (kcal/mol): -1493.373528596