Molecule SMILES: C#CC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.4506, 2.28912, 1.4403
Dipole moment mu (Debye): 4.281
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 866.5745
Zero-point vibrational energy (Hartree): 0.093983
Internal energy at 0 K (Hartree): -361.406882
Internal energy at 298.15 K (Hartree): -361.39925
Enthalpy at 298.15 K (Hartree): -361.398306
Free energy at 298.15 K (Hartree): -361.439228
Heat capacity at 298.15 K (cal/mol K): 27.14
Atomization energy at 0 K (kcal/mol): -1365.738825505
Atomization energy at 298.15 K (kcal/mol): -1372.5046275431
Atomization enthalpy at 298.15 K (kcal/mol): -1379.61618704
Atomization free energy at 298.15 K (kcal/mol): -1279.0277493581