Molecule SMILES: C#CCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.41261, 1.37946, 1.07906
Dipole moment mu (Debye): 4.2721
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1152.0847
Zero-point vibrational energy (Hartree): 0.122268
Internal energy at 0 K (Hartree): -400.702359
Internal energy at 298.15 K (Hartree): -400.693397
Enthalpy at 298.15 K (Hartree): -400.692453
Free energy at 298.15 K (Hartree): -400.736717
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1646.9626314361
Atomization energy at 298.15 K (kcal/mol): -1655.5601322451
Atomization enthalpy at 298.15 K (kcal/mol): -1664.450052248
Atomization free energy at 298.15 K (kcal/mol): -1539.0160232201