Molecule SMILES: CC#Cc1cc(no1)C
Rotational constants A, B, C (GHz): 7.05835, 0.72802, 0.66543
Dipole moment mu (Debye): 3.372
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1680.0817
Zero-point vibrational energy (Hartree): 0.122879
Internal energy at 0 K (Hartree): -400.736949
Internal energy at 298.15 K (Hartree): -400.7278
Enthalpy at 298.15 K (Hartree): -400.726856
Free energy at 298.15 K (Hartree): -400.77319
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1668.6681677461
Atomization energy at 298.15 K (kcal/mol): -1677.1483243721
Atomization enthalpy at 298.15 K (kcal/mol): -1686.038244375
Atomization free energy at 298.15 K (kcal/mol): -1561.9031589771