Molecule SMILES: N#CC1CC2=CC=CN12
Rotational constants A, B, C (GHz): 4.19261, 1.24591, 1.03051
Dipole moment mu (Debye): 3.0328
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1109.8316
Zero-point vibrational energy (Hartree): 0.114936
Internal energy at 0 K (Hartree): -379.679595
Internal energy at 298.15 K (Hartree): -379.67242
Enthalpy at 298.15 K (Hartree): -379.671476
Free energy at 298.15 K (Hartree): -379.711849
Heat capacity at 298.15 K (cal/mol K): 26.97
Atomization energy at 0 K (kcal/mol): -1620.749697979
Atomization energy at 298.15 K (kcal/mol): -1629.5800046271
Atomization enthalpy at 298.15 K (kcal/mol): -1637.876928625
Atomization free energy at 298.15 K (kcal/mol): -1518.116208466