Molecule SMILES: OCC(C=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.28662, 1.19361, 0.87557
Dipole moment mu (Debye): 4.8059
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1286.1333
Zero-point vibrational energy (Hartree): 0.121041
Internal energy at 0 K (Hartree): -475.020446
Internal energy at 298.15 K (Hartree): -475.010329
Enthalpy at 298.15 K (Hartree): -475.009385
Free energy at 298.15 K (Hartree): -475.056323
Heat capacity at 298.15 K (cal/mol K): 34.47
Atomization energy at 0 K (kcal/mol): -1573.2133811931
Atomization energy at 298.15 K (kcal/mol): -1581.0848540891
Atomization enthalpy at 298.15 K (kcal/mol): -1589.9747740921
Atomization free energy at 298.15 K (kcal/mol): -1465.7079118041