Molecule SMILES: CC1C=CC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.2434, 1.77547, 1.44886
Dipole moment mu (Debye): 1.2104
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1004.3639
Zero-point vibrational energy (Hartree): 0.147083
Internal energy at 0 K (Hartree): -364.754338
Internal energy at 298.15 K (Hartree): -364.746175
Enthalpy at 298.15 K (Hartree): -364.745231
Free energy at 298.15 K (Hartree): -364.786584
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1815.9131545961
Atomization energy at 298.15 K (kcal/mol): -1826.7897680931
Atomization enthalpy at 298.15 K (kcal/mol): -1836.865680106
Atomization free energy at 298.15 K (kcal/mol): -1693.5263092721