Molecule SMILES: C#CCC1OCC1C#N
Rotational constants A, B, C (GHz): 2.95292, 1.09072, 0.85502
Dipole moment mu (Debye): 2.7614
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1305.6293
Zero-point vibrational energy (Hartree): 0.122874
Internal energy at 0 K (Hartree): -400.704534
Internal energy at 298.15 K (Hartree): -400.695627
Enthalpy at 298.15 K (Hartree): -400.694683
Free energy at 298.15 K (Hartree): -400.739356
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1648.3274635111
Atomization energy at 298.15 K (kcal/mol): -1656.959477315
Atomization enthalpy at 298.15 K (kcal/mol): -1665.849397318
Atomization free energy at 298.15 K (kcal/mol): -1540.672019471