Molecule SMILES: COC(C#N)C#CCO
Rotational constants A, B, C (GHz): 3.0854, 0.69544, 0.59494
Dipole moment mu (Debye): 2.1816
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1824.1481
Zero-point vibrational energy (Hartree): 0.121189
Internal energy at 0 K (Hartree): -437.832568
Internal energy at 298.15 K (Hartree): -437.822167
Enthalpy at 298.15 K (Hartree): -437.821222
Free energy at 298.15 K (Hartree): -437.870159
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -1591.994098054
Atomization energy at 298.15 K (kcal/mol): -1599.687985903
Atomization enthalpy at 298.15 K (kcal/mol): -1608.577278397
Atomization free energy at 298.15 K (kcal/mol): -1485.820202763