Molecule SMILES: C#CC1C2CC3C2CN13
Rotational constants A, B, C (GHz): 3.56827, 1.55855, 1.35186
Dipole moment mu (Debye): 1.8807
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 982.1948
Zero-point vibrational energy (Hartree): 0.149565
Internal energy at 0 K (Hartree): -364.712586
Internal energy at 298.15 K (Hartree): -364.705779
Enthalpy at 298.15 K (Hartree): -364.704835
Free energy at 298.15 K (Hartree): -364.743474
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1789.713398828
Atomization energy at 298.15 K (kcal/mol): -1801.4409145291
Atomization enthalpy at 298.15 K (kcal/mol): -1811.516826542
Atomization free energy at 298.15 K (kcal/mol): -1666.4743962821