Molecule SMILES: CC1OCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.93497, 1.57897, 1.23262
Dipole moment mu (Debye): 3.0578
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1098.2236
Zero-point vibrational energy (Hartree): 0.121964
Internal energy at 0 K (Hartree): -400.704182
Internal energy at 298.15 K (Hartree): -400.695114
Enthalpy at 298.15 K (Hartree): -400.694169
Free energy at 298.15 K (Hartree): -400.738139
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1648.1065803431
Atomization energy at 298.15 K (kcal/mol): -1656.637565198
Atomization enthalpy at 298.15 K (kcal/mol): -1665.526857692
Atomization free energy at 298.15 K (kcal/mol): -1539.908341018