Molecule SMILES: OCC(C#N)C(O)C=O
Rotational constants A, B, C (GHz): 2.39849, 1.13056, 0.81956
Dipole moment mu (Debye): 3.0014
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1334.9628
Zero-point vibrational energy (Hartree): 0.121421
Internal energy at 0 K (Hartree): -475.030022
Internal energy at 298.15 K (Hartree): -475.020194
Enthalpy at 298.15 K (Hartree): -475.01925
Free energy at 298.15 K (Hartree): -475.06546
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1579.222407377
Atomization energy at 298.15 K (kcal/mol): -1587.2752303741
Atomization enthalpy at 298.15 K (kcal/mol): -1596.1651503771
Atomization free energy at 298.15 K (kcal/mol): -1471.441461537