Molecule SMILES: CCC(O)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.50574, 1.09443, 0.96879
Dipole moment mu (Debye): 4.224
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1331.952
Zero-point vibrational energy (Hartree): 0.16735
Internal energy at 0 K (Hartree): -440.297868
Internal energy at 298.15 K (Hartree): -440.286972
Enthalpy at 298.15 K (Hartree): -440.286027
Free energy at 298.15 K (Hartree): -440.33341
Heat capacity at 298.15 K (cal/mol K): 39.472
Atomization energy at 0 K (kcal/mol): -1883.2887959261
Atomization energy at 298.15 K (kcal/mol): -1894.226277796
Atomization enthalpy at 298.15 K (kcal/mol): -1905.48755431
Atomization free energy at 298.15 K (kcal/mol): -1749.08721115