Molecule SMILES: C1CC1CC#CC#N
Rotational constants A, B, C (GHz): 8.26647, 0.75031, 0.71024
Dipole moment mu (Debye): 5.3797
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1515.125
Zero-point vibrational energy (Hartree): 0.118846
Internal energy at 0 K (Hartree): -325.503718
Internal energy at 298.15 K (Hartree): -325.495729
Enthalpy at 298.15 K (Hartree): -325.494785
Free energy at 298.15 K (Hartree): -325.536975
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1562.837519878
Atomization energy at 298.15 K (kcal/mol): -1571.1570342
Atomization enthalpy at 298.15 K (kcal/mol): -1579.454585707
Atomization free energy at 298.15 K (kcal/mol): -1463.58316633