Molecule SMILES: OCC(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 2.29358, 1.21235, 0.84027
Dipole moment mu (Debye): 3.7268
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.3003
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1290.8699
Zero-point vibrational energy (Hartree): 0.110842
Internal energy at 0 K (Hartree): -453.949611
Internal energy at 298.15 K (Hartree): -453.939917
Enthalpy at 298.15 K (Hartree): -453.938973
Free energy at 298.15 K (Hartree): -453.98484
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1516.8354625971
Atomization energy at 298.15 K (kcal/mol): -1524.083819056
Atomization enthalpy at 298.15 K (kcal/mol): -1532.380743054
Atomization free energy at 298.15 K (kcal/mol): -1415.556765015