Molecule SMILES: C#CC12CN1CC=CC2
Rotational constants A, B, C (GHz): 3.35836, 1.36073, 1.14363
Dipole moment mu (Debye): 1.5912
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1104.2706
Zero-point vibrational energy (Hartree): 0.147913
Internal energy at 0 K (Hartree): -364.758622
Internal energy at 298.15 K (Hartree): -364.750662
Enthalpy at 298.15 K (Hartree): -364.749718
Free energy at 298.15 K (Hartree): -364.790852
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1818.601403152
Atomization energy at 298.15 K (kcal/mol): -1829.605400976
Atomization enthalpy at 298.15 K (kcal/mol): -1839.681312989
Atomization free energy at 298.15 K (kcal/mol): -1696.204517684