Molecule SMILES: OCC(O)C(O)C#N
Rotational constants A, B, C (GHz): 3.82733, 1.26924, 1.0048
Dipole moment mu (Debye): 5.2351
Isotropic polarizability alpha (Bohr^3): 57.96
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1098.9152
Zero-point vibrational energy (Hartree): 0.116716
Internal energy at 0 K (Hartree): -436.927471
Internal energy at 298.15 K (Hartree): -436.918366
Enthalpy at 298.15 K (Hartree): -436.917422
Free energy at 298.15 K (Hartree): -436.961373
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1418.7187828661
Atomization energy at 298.15 K (kcal/mol): -1426.336114617
Atomization enthalpy at 298.15 K (kcal/mol): -1434.633666124
Atomization free energy at 298.15 K (kcal/mol): -1319.101101607