Molecule SMILES: C#CC1COC1CC#N
Rotational constants A, B, C (GHz): 2.88614, 1.09756, 0.85418
Dipole moment mu (Debye): 5.2038
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1302.4821
Zero-point vibrational energy (Hartree): 0.122937
Internal energy at 0 K (Hartree): -400.706387
Internal energy at 298.15 K (Hartree): -400.697506
Enthalpy at 298.15 K (Hartree): -400.696562
Free energy at 298.15 K (Hartree): -400.741184
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1649.4902376881
Atomization energy at 298.15 K (kcal/mol): -1658.138566726
Atomization enthalpy at 298.15 K (kcal/mol): -1667.028486729
Atomization free energy at 298.15 K (kcal/mol): -1541.819105923