Molecule SMILES: Cc1cc(c([nH]1)C)C#C
Rotational constants A, B, C (GHz): 2.98552, 1.21094, 0.87087
Dipole moment mu (Debye): 2.9961
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1328.0318
Zero-point vibrational energy (Hartree): 0.146461
Internal energy at 0 K (Hartree): -364.839971
Internal energy at 298.15 K (Hartree): -364.830469
Enthalpy at 298.15 K (Hartree): -364.829525
Free energy at 298.15 K (Hartree): -364.874097
Heat capacity at 298.15 K (cal/mol K): 35.021
Atomization energy at 0 K (kcal/mol): -1869.6486327931
Atomization energy at 298.15 K (kcal/mol): -1879.6850117391
Atomization enthalpy at 298.15 K (kcal/mol): -1889.760923752
Atomization free energy at 298.15 K (kcal/mol): -1748.4415043891