Molecule SMILES: Cc1cccc(c1)C#C
Rotational constants A, B, C (GHz): 3.30588, 1.1938, 0.88187
Dipole moment mu (Debye): 0.9385
Isotropic polarizability alpha (Bohr^3): 94.3
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1289.7632
Zero-point vibrational energy (Hartree): 0.136307
Internal energy at 0 K (Hartree): -347.601373
Internal energy at 298.15 K (Hartree): -347.593014
Enthalpy at 298.15 K (Hartree): -347.59207
Free energy at 298.15 K (Hartree): -347.634979
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1868.8730316691
Atomization energy at 298.15 K (kcal/mol): -1878.7387281671
Atomization enthalpy at 298.15 K (kcal/mol): -1888.221644175
Atomization free energy at 298.15 K (kcal/mol): -1754.33318639