Molecule SMILES: COC(C#N)C(C)CO
Rotational constants A, B, C (GHz): 2.3384, 1.08813, 0.77918
Dipole moment mu (Debye): 2.8236
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1466.881
Zero-point vibrational energy (Hartree): 0.167901
Internal energy at 0 K (Hartree): -440.281245
Internal energy at 298.15 K (Hartree): -440.270291
Enthalpy at 298.15 K (Hartree): -440.269346
Free energy at 298.15 K (Hartree): -440.317766
Heat capacity at 298.15 K (cal/mol K): 37.903
Atomization energy at 0 K (kcal/mol): -1872.8577138191
Atomization energy at 298.15 K (kcal/mol): -1883.758800167
Atomization enthalpy at 298.15 K (kcal/mol): -1895.020076681
Atomization free energy at 298.15 K (kcal/mol): -1739.2704603541