Molecule SMILES: CCC(C)(CCO)C#N
Rotational constants A, B, C (GHz): 2.44479, 0.9514, 0.83969
Dipole moment mu (Debye): 3.1386
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1506.5356
Zero-point vibrational energy (Hartree): 0.191767
Internal energy at 0 K (Hartree): -404.367968
Internal energy at 298.15 K (Hartree): -404.356729
Enthalpy at 298.15 K (Hartree): -404.355785
Free energy at 298.15 K (Hartree): -404.40454
Heat capacity at 298.15 K (cal/mol K): 39.908
Atomization energy at 0 K (kcal/mol): -2063.6104096751
Atomization energy at 298.15 K (kcal/mol): -2076.1103889551
Atomization enthalpy at 298.15 K (kcal/mol): -2088.558284988
Atomization free energy at 298.15 K (kcal/mol): -1916.9402210691