Molecule SMILES: Cc1ccn(c1)CC#C
Rotational constants A, B, C (GHz): 3.89544, 0.9351, 0.86056
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1402.7407
Zero-point vibrational energy (Hartree): 0.146858
Internal energy at 0 K (Hartree): -364.811083
Internal energy at 298.15 K (Hartree): -364.801955
Enthalpy at 298.15 K (Hartree): -364.801011
Free energy at 298.15 K (Hartree): -364.846131
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1851.521152801
Atomization energy at 298.15 K (kcal/mol): -1861.7922201131
Atomization enthalpy at 298.15 K (kcal/mol): -1871.868132126
Atomization free energy at 298.15 K (kcal/mol): -1730.892587695