Molecule SMILES: C(C#CC#N)OCC#N
Rotational constants A, B, C (GHz): 6.54185, 0.49486, 0.46273
Dipole moment mu (Debye): 5.6083
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2999
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 2135.6153
Zero-point vibrational energy (Hartree): 0.087497
Internal energy at 0 K (Hartree): -415.578234
Internal energy at 298.15 K (Hartree): -415.569043
Enthalpy at 298.15 K (Hartree): -415.568098
Free energy at 298.15 K (Hartree): -415.613929
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1420.811525381
Atomization energy at 298.15 K (kcal/mol): -1426.599040888
Atomization enthalpy at 298.15 K (kcal/mol): -1433.709345367
Atomization free energy at 298.15 K (kcal/mol): -1333.452232437