Molecule SMILES: C#CC(OC1CC1)C#N
Rotational constants A, B, C (GHz): 2.75587, 1.13845, 0.85086
Dipole moment mu (Debye): 3.089
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1324.195
Zero-point vibrational energy (Hartree): 0.121414
Internal energy at 0 K (Hartree): -400.682886
Internal energy at 298.15 K (Hartree): -400.673726
Enthalpy at 298.15 K (Hartree): -400.672782
Free energy at 298.15 K (Hartree): -400.71779
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1634.7431486791
Atomization energy at 298.15 K (kcal/mol): -1643.216402706
Atomization enthalpy at 298.15 K (kcal/mol): -1652.106322709
Atomization free energy at 298.15 K (kcal/mol): -1527.139160377