Molecule SMILES: CC(C)(O)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.06491, 1.47389, 1.31022
Dipole moment mu (Debye): 4.9648
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1124.103
Zero-point vibrational energy (Hartree): 0.166814
Internal energy at 0 K (Hartree): -440.306052
Internal energy at 298.15 K (Hartree): -440.295398
Enthalpy at 298.15 K (Hartree): -440.294454
Free energy at 298.15 K (Hartree): -440.340514
Heat capacity at 298.15 K (cal/mol K): 40.147
Atomization energy at 0 K (kcal/mol): -1888.4243295821
Atomization energy at 298.15 K (kcal/mol): -1899.51366863
Atomization enthalpy at 298.15 K (kcal/mol): -1910.775572653
Atomization free energy at 298.15 K (kcal/mol): -1753.545035086