Molecule SMILES: Cc1cc([nH]n1)C#C
Rotational constants A, B, C (GHz): 7.31314, 1.26911, 1.08875
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1043.1256
Zero-point vibrational energy (Hartree): 0.107622
Internal energy at 0 K (Hartree): -341.585341
Internal energy at 298.15 K (Hartree): -341.577807
Enthalpy at 298.15 K (Hartree): -341.576863
Free energy at 298.15 K (Hartree): -341.617231
Heat capacity at 298.15 K (cal/mol K): 27.563
Atomization energy at 0 K (kcal/mol): -1465.452515641
Atomization energy at 298.15 K (kcal/mol): -1473.168366305
Atomization enthalpy at 298.15 K (kcal/mol): -1480.872921807
Atomization free energy at 298.15 K (kcal/mol): -1371.717731257