Molecule SMILES: CC(O)(CO)C(O)C#N
Rotational constants A, B, C (GHz): 2.81228, 1.12318, 0.9852
Dipole moment mu (Debye): 5.1996
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1236.1198
Zero-point vibrational energy (Hartree): 0.144239
Internal energy at 0 K (Hartree): -476.221403
Internal energy at 298.15 K (Hartree): -476.210936
Enthalpy at 298.15 K (Hartree): -476.209992
Free energy at 298.15 K (Hartree): -476.256443
Heat capacity at 298.15 K (cal/mol K): 37.85
Atomization energy at 0 K (kcal/mol): -1698.9730873921
Atomization energy at 298.15 K (kcal/mol): -1708.402037626
Atomization enthalpy at 298.15 K (kcal/mol): -1718.4779496391
Atomization free energy at 298.15 K (kcal/mol): -1577.571431198