Molecule SMILES: C#CC12C3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.89835, 1.44756, 1.34799
Dipole moment mu (Debye): 1.0651
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 989.1687
Zero-point vibrational energy (Hartree): 0.137017
Internal energy at 0 K (Hartree): -347.481217
Internal energy at 298.15 K (Hartree): -347.474447
Enthalpy at 298.15 K (Hartree): -347.473503
Free energy at 298.15 K (Hartree): -347.512063
Heat capacity at 298.15 K (cal/mol K): 28.52
Atomization energy at 0 K (kcal/mol): -1793.4740602651
Atomization energy at 298.15 K (kcal/mol): -1804.3368685641
Atomization enthalpy at 298.15 K (kcal/mol): -1813.819784572
Atomization free energy at 298.15 K (kcal/mol): -1677.2022901461