Molecule SMILES: C#CC1CC(CC#N)O1
Rotational constants A, B, C (GHz): 3.52933, 0.90207, 0.82507
Dipole moment mu (Debye): 5.3414
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1387.3425
Zero-point vibrational energy (Hartree): 0.122843
Internal energy at 0 K (Hartree): -400.707
Internal energy at 298.15 K (Hartree): -400.698196
Enthalpy at 298.15 K (Hartree): -400.697252
Free energy at 298.15 K (Hartree): -400.742066
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1649.8749007051
Atomization energy at 298.15 K (kcal/mol): -1658.5715479361
Atomization enthalpy at 298.15 K (kcal/mol): -1667.461467939
Atomization free energy at 298.15 K (kcal/mol): -1542.3725688611