Molecule SMILES: CC1=CC2(CN2C1)C#C
Rotational constants A, B, C (GHz): 3.4752, 1.20483, 1.01826
Dipole moment mu (Debye): 1.9874
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1214.1752
Zero-point vibrational energy (Hartree): 0.146576
Internal energy at 0 K (Hartree): -364.763775
Internal energy at 298.15 K (Hartree): -364.755369
Enthalpy at 298.15 K (Hartree): -364.754425
Free energy at 298.15 K (Hartree): -364.796411
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1821.8349570291
Atomization energy at 298.15 K (kcal/mol): -1832.559085839
Atomization enthalpy at 298.15 K (kcal/mol): -1842.634997852
Atomization free energy at 298.15 K (kcal/mol): -1699.692840215