Molecule SMILES: CCC(C)(O)C(O)C#N
Rotational constants A, B, C (GHz): 2.74565, 1.10774, 0.96921
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1301.8434
Zero-point vibrational energy (Hartree): 0.16736
Internal energy at 0 K (Hartree): -440.297407
Internal energy at 298.15 K (Hartree): -440.286584
Enthalpy at 298.15 K (Hartree): -440.285639
Free energy at 298.15 K (Hartree): -440.332811
Heat capacity at 298.15 K (cal/mol K): 39.395
Atomization energy at 0 K (kcal/mol): -1882.9995142771
Atomization energy at 298.15 K (kcal/mol): -1893.982804304
Atomization enthalpy at 298.15 K (kcal/mol): -1905.2440808181
Atomization free energy at 298.15 K (kcal/mol): -1748.711333259