Molecule SMILES: CC(C)(CCO)C#N
Rotational constants A, B, C (GHz): 3.24864, 1.14642, 1.05175
Dipole moment mu (Debye): 5.1211
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1197.8034
Zero-point vibrational energy (Hartree): 0.163402
Internal energy at 0 K (Hartree): -365.078367
Internal energy at 298.15 K (Hartree): -365.068546
Enthalpy at 298.15 K (Hartree): -365.067602
Free energy at 298.15 K (Hartree): -365.112945
Heat capacity at 298.15 K (cal/mol K): 34.936
Atomization energy at 0 K (kcal/mol): -1786.0738466281
Atomization energy at 298.15 K (kcal/mol): -1796.7973479291
Atomization enthalpy at 298.15 K (kcal/mol): -1807.466883456
Atomization free energy at 298.15 K (kcal/mol): -1660.6504852531