Molecule SMILES: Cc1cc(c[nH]1)CC#C
Rotational constants A, B, C (GHz): 3.77197, 0.93428, 0.8008
Dipole moment mu (Debye): 2.5492
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1445.7749
Zero-point vibrational energy (Hartree): 0.146981
Internal energy at 0 K (Hartree): -364.822563
Internal energy at 298.15 K (Hartree): -364.813324
Enthalpy at 298.15 K (Hartree): -364.81238
Free energy at 298.15 K (Hartree): -364.857471
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1858.7249561211
Atomization energy at 298.15 K (kcal/mol): -1868.9263699341
Atomization enthalpy at 298.15 K (kcal/mol): -1879.002281947
Atomization free energy at 298.15 K (kcal/mol): -1738.008539755