Molecule SMILES: CC(C)(O)C(O)C#N
Rotational constants A, B, C (GHz): 2.80322, 1.70147, 1.39453
Dipole moment mu (Debye): 3.8194
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 954.9953
Zero-point vibrational energy (Hartree): 0.138777
Internal energy at 0 K (Hartree): -401.010403
Internal energy at 298.15 K (Hartree): -401.000896
Enthalpy at 298.15 K (Hartree): -400.999952
Free energy at 298.15 K (Hartree): -401.043906
Heat capacity at 298.15 K (cal/mol K): 34.557
Atomization energy at 0 K (kcal/mol): -1607.0925921031
Atomization energy at 298.15 K (kcal/mol): -1616.235398233
Atomization enthalpy at 298.15 K (kcal/mol): -1625.71894175
Atomization free energy at 298.15 K (kcal/mol): -1494.109596653