Molecule SMILES: C#CC(C#C)OCC#N
Rotational constants A, B, C (GHz): 2.64456, 0.95155, 0.73215
Dipole moment mu (Debye): 4.565
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1456.7819
Zero-point vibrational energy (Hartree): 0.096692
Internal energy at 0 K (Hartree): -399.457853
Internal energy at 298.15 K (Hartree): -399.448325
Enthalpy at 298.15 K (Hartree): -399.447381
Free energy at 298.15 K (Hartree): -399.493196
Heat capacity at 298.15 K (cal/mol K): 33.105
Atomization energy at 0 K (kcal/mol): -1493.8755357961
Atomization energy at 298.15 K (kcal/mol): -1500.340761023
Atomization enthalpy at 298.15 K (kcal/mol): -1508.044689016
Atomization free energy at 298.15 K (kcal/mol): -1399.917985717