Molecule SMILES: C#CC1CC=CC2CN12
Rotational constants A, B, C (GHz): 2.41381, 1.76154, 1.36528
Dipole moment mu (Debye): 1.1234
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1007.8096
Zero-point vibrational energy (Hartree): 0.14831
Internal energy at 0 K (Hartree): -364.750916
Internal energy at 298.15 K (Hartree): -364.743106
Enthalpy at 298.15 K (Hartree): -364.742162
Free energy at 298.15 K (Hartree): -364.78306
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1813.7658187981
Atomization energy at 298.15 K (kcal/mol): -1824.8639429721
Atomization enthalpy at 298.15 K (kcal/mol): -1834.939854985
Atomization free energy at 298.15 K (kcal/mol): -1691.3149675561