Molecule SMILES: C(CC#N)C#CCO
Rotational constants A, B, C (GHz): 10.29045, 0.59394, 0.57801
Dipole moment mu (Debye): 4.9491
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1809.9097
Zero-point vibrational energy (Hartree): 0.117115
Internal energy at 0 K (Hartree): -362.640483
Internal energy at 298.15 K (Hartree): -362.631158
Enthalpy at 298.15 K (Hartree): -362.630214
Free energy at 298.15 K (Hartree): -362.676852
Heat capacity at 298.15 K (cal/mol K): 30.612
Atomization energy at 0 K (kcal/mol): -1511.9829355001
Atomization energy at 298.15 K (kcal/mol): -1519.4634702891
Atomization enthalpy at 298.15 K (kcal/mol): -1527.761021796
Atomization free energy at 298.15 K (kcal/mol): -1414.425366288