Molecule SMILES: C(CC(CO)CO)C#N
Rotational constants A, B, C (GHz): 3.50529, 0.67177, 0.58903
Dipole moment mu (Debye): 4.3151
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1817.0538
Zero-point vibrational energy (Hartree): 0.169838
Internal energy at 0 K (Hartree): -440.292831
Internal energy at 298.15 K (Hartree): -440.282404
Enthalpy at 298.15 K (Hartree): -440.281459
Free energy at 298.15 K (Hartree): -440.329292
Heat capacity at 298.15 K (cal/mol K): 36.735
Atomization energy at 0 K (kcal/mol): -1880.1280330931
Atomization energy at 298.15 K (kcal/mol): -1891.359816684
Atomization enthalpy at 298.15 K (kcal/mol): -1902.621093198
Atomization free energy at 298.15 K (kcal/mol): -1746.5031290881