Molecule SMILES: CC(C)C(O)C(O)C#N
Rotational constants A, B, C (GHz): 2.73487, 0.99958, 0.8819
Dipole moment mu (Debye): 4.0776
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1398.6204
Zero-point vibrational energy (Hartree): 0.167978
Internal energy at 0 K (Hartree): -440.292909
Internal energy at 298.15 K (Hartree): -440.282082
Enthalpy at 298.15 K (Hartree): -440.281138
Free energy at 298.15 K (Hartree): -440.328973
Heat capacity at 298.15 K (cal/mol K): 38.835
Atomization energy at 0 K (kcal/mol): -1880.1769787951
Atomization energy at 298.15 K (kcal/mol): -1891.157758786
Atomization enthalpy at 298.15 K (kcal/mol): -1902.4196628091
Atomization free energy at 298.15 K (kcal/mol): -1746.302953717