Molecule SMILES: OCC(O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.67632, 0.9508, 0.83069
Dipole moment mu (Debye): 1.3394
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1412.8386
Zero-point vibrational energy (Hartree): 0.14586
Internal energy at 0 K (Hartree): -476.220424
Internal energy at 298.15 K (Hartree): -476.210218
Enthalpy at 298.15 K (Hartree): -476.209274
Free energy at 298.15 K (Hartree): -476.256059
Heat capacity at 298.15 K (cal/mol K): 36.078
Atomization energy at 0 K (kcal/mol): -1698.3587560811
Atomization energy at 298.15 K (kcal/mol): -1707.951486164
Atomization enthalpy at 298.15 K (kcal/mol): -1718.027398177
Atomization free energy at 298.15 K (kcal/mol): -1577.330467742