Molecule SMILES: CC#CC1(CC1C)C#N
Rotational constants A, B, C (GHz): 1.94982, 1.20576, 0.84601
Dipole moment mu (Debye): 4.5922
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1426.9159
Zero-point vibrational energy (Hartree): 0.145287
Internal energy at 0 K (Hartree): -364.797937
Internal energy at 298.15 K (Hartree): -364.787751
Enthalpy at 298.15 K (Hartree): -364.786807
Free energy at 298.15 K (Hartree): -364.834516
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1843.2719194871
Atomization energy at 298.15 K (kcal/mol): -1852.8790822771
Atomization enthalpy at 298.15 K (kcal/mol): -1862.95499429
Atomization free energy at 298.15 K (kcal/mol): -1723.6040706601