Molecule SMILES: C#CC1OCC(O1)C#N
Rotational constants A, B, C (GHz): 4.90953, 1.02787, 0.96721
Dipole moment mu (Debye): 4.1806
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1179.3204
Zero-point vibrational energy (Hartree): 0.10013
Internal energy at 0 K (Hartree): -436.645814
Internal energy at 298.15 K (Hartree): -436.63771
Enthalpy at 298.15 K (Hartree): -436.636765
Free energy at 298.15 K (Hartree): -436.679436
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1475.146902182
Atomization energy at 298.15 K (kcal/mol): -1482.5050727161
Atomization enthalpy at 298.15 K (kcal/mol): -1490.2083732001
Atomization free energy at 298.15 K (kcal/mol): -1379.853385442