Molecule SMILES: CC#Cc1c(cc[nH]1)C
Rotational constants A, B, C (GHz): 3.31939, 0.98042, 0.76407
Dipole moment mu (Debye): 1.5925
Isotropic polarizability alpha (Bohr^3): 95.77
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1496.3769
Zero-point vibrational energy (Hartree): 0.147334
Internal energy at 0 K (Hartree): -364.843175
Internal energy at 298.15 K (Hartree): -364.833528
Enthalpy at 298.15 K (Hartree): -364.832584
Free energy at 298.15 K (Hartree): -364.87957
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1871.659171629
Atomization energy at 298.15 K (kcal/mol): -1881.6045617701
Atomization enthalpy at 298.15 K (kcal/mol): -1891.680473783
Atomization free energy at 298.15 K (kcal/mol): -1751.8758611461