Molecule SMILES: C#CC1=CCC(C1)C#N
Rotational constants A, B, C (GHz): 4.723, 0.89749, 0.78079
Dipole moment mu (Debye): 3.7553
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1390.5098
Zero-point vibrational energy (Hartree): 0.124509
Internal energy at 0 K (Hartree): -363.615049
Internal energy at 298.15 K (Hartree): -363.606754
Enthalpy at 298.15 K (Hartree): -363.605809
Free energy at 298.15 K (Hartree): -363.648274
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1728.8506734091
Atomization energy at 298.15 K (kcal/mol): -1737.8673502301
Atomization enthalpy at 298.15 K (kcal/mol): -1746.756642724
Atomization free energy at 298.15 K (kcal/mol): -1620.4491211681