Molecule SMILES: Cc1cc(cn1C)C#C
Rotational constants A, B, C (GHz): 3.87843, 1.05793, 0.83994
Dipole moment mu (Debye): 3.3337
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1363.5685
Zero-point vibrational energy (Hartree): 0.146614
Internal energy at 0 K (Hartree): -364.82819
Internal energy at 298.15 K (Hartree): -364.81882
Enthalpy at 298.15 K (Hartree): -364.817876
Free energy at 298.15 K (Hartree): -364.862473
Heat capacity at 298.15 K (cal/mol K): 34.352
Atomization energy at 0 K (kcal/mol): -1862.255949264
Atomization energy at 298.15 K (kcal/mol): -1872.3751593981
Atomization enthalpy at 298.15 K (kcal/mol): -1882.451071411
Atomization free energy at 298.15 K (kcal/mol): -1741.147339773