Molecule SMILES: Cc1cc(n(c1)C)C#C
Rotational constants A, B, C (GHz): 3.20983, 1.2067, 0.88682
Dipole moment mu (Debye): 1.7308
Isotropic polarizability alpha (Bohr^3): 92.89
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1308.4744
Zero-point vibrational energy (Hartree): 0.146465
Internal energy at 0 K (Hartree): -364.82835
Internal energy at 298.15 K (Hartree): -364.818825
Enthalpy at 298.15 K (Hartree): -364.817881
Free energy at 298.15 K (Hartree): -364.863066
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1862.356350704
Atomization energy at 298.15 K (kcal/mol): -1872.3782969431
Atomization enthalpy at 298.15 K (kcal/mol): -1882.454208956
Atomization free energy at 298.15 K (kcal/mol): -1741.51945261