Molecule SMILES: C#CC1C=CC2CN1C2
Rotational constants A, B, C (GHz): 3.38485, 1.45526, 1.2764
Dipole moment mu (Debye): 1.5352
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1032.0926
Zero-point vibrational energy (Hartree): 0.149089
Internal energy at 0 K (Hartree): -364.73902
Internal energy at 298.15 K (Hartree): -364.731685
Enthalpy at 298.15 K (Hartree): -364.730741
Free energy at 298.15 K (Hartree): -364.770518
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1806.300971734
Atomization energy at 298.15 K (kcal/mol): -1817.6971626831
Atomization enthalpy at 298.15 K (kcal/mol): -1827.773074696
Atomization free energy at 298.15 K (kcal/mol): -1683.4447496781