Molecule SMILES: Cc1ccc(n1C)C#C
Rotational constants A, B, C (GHz): 3.30835, 1.30939, 0.94925
Dipole moment mu (Debye): 2.0985
Isotropic polarizability alpha (Bohr^3): 92.69
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1225.2476
Zero-point vibrational energy (Hartree): 0.146671
Internal energy at 0 K (Hartree): -364.830174
Internal energy at 298.15 K (Hartree): -364.820858
Enthalpy at 298.15 K (Hartree): -364.819914
Free energy at 298.15 K (Hartree): -364.864291
Heat capacity at 298.15 K (cal/mol K): 34.195
Atomization energy at 0 K (kcal/mol): -1863.50092712
Atomization energy at 298.15 K (kcal/mol): -1873.65402274
Atomization enthalpy at 298.15 K (kcal/mol): -1883.729934753
Atomization free energy at 298.15 K (kcal/mol): -1742.288151135