Molecule SMILES: CC(O)C(O)C(C)C#N
Rotational constants A, B, C (GHz): 2.20501, 1.0865, 1.05496
Dipole moment mu (Debye): 3.8002
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1318.8192
Zero-point vibrational energy (Hartree): 0.168149
Internal energy at 0 K (Hartree): -440.304211
Internal energy at 298.15 K (Hartree): -440.293494
Enthalpy at 298.15 K (Hartree): -440.29255
Free energy at 298.15 K (Hartree): -440.339883
Heat capacity at 298.15 K (cal/mol K): 38.679
Atomization energy at 0 K (kcal/mol): -1887.2690855131
Atomization energy at 298.15 K (kcal/mol): -1898.318891494
Atomization enthalpy at 298.15 K (kcal/mol): -1909.580795517
Atomization free energy at 298.15 K (kcal/mol): -1753.149076907