Molecule SMILES: C#CC1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.14301, 1.83837, 1.2209
Dipole moment mu (Debye): 4.4004
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1031.2252
Zero-point vibrational energy (Hartree): 0.124269
Internal energy at 0 K (Hartree): -363.560508
Internal energy at 298.15 K (Hartree): -363.552537
Enthalpy at 298.15 K (Hartree): -363.551593
Free energy at 298.15 K (Hartree): -363.593058
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1694.6257050401
Atomization energy at 298.15 K (kcal/mol): -1703.8456947771
Atomization enthalpy at 298.15 K (kcal/mol): -1712.73561478
Atomization free energy at 298.15 K (kcal/mol): -1585.8005842241