Molecule SMILES: Cc1cccn1CC#C
Rotational constants A, B, C (GHz): 2.83017, 1.28864, 1.02641
Dipole moment mu (Debye): 1.7129
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1201.5895
Zero-point vibrational energy (Hartree): 0.147147
Internal energy at 0 K (Hartree): -364.812409
Internal energy at 298.15 K (Hartree): -364.803511
Enthalpy at 298.15 K (Hartree): -364.802567
Free energy at 298.15 K (Hartree): -364.846451
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1852.353229735
Atomization energy at 298.15 K (kcal/mol): -1862.7686241171
Atomization enthalpy at 298.15 K (kcal/mol): -1872.84453613
Atomization free energy at 298.15 K (kcal/mol): -1731.0933905751