Molecule SMILES: CC12C3C4C1C4(C#C)C23
Rotational constants A, B, C (GHz): 4.3591, 1.20719, 1.15135
Dipole moment mu (Debye): 1.1375
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1117.3848
Zero-point vibrational energy (Hartree): 0.133936
Internal energy at 0 K (Hartree): -347.41794
Internal energy at 298.15 K (Hartree): -347.410127
Enthalpy at 298.15 K (Hartree): -347.409183
Free energy at 298.15 K (Hartree): -347.449824
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1753.767173272
Atomization energy at 298.15 K (kcal/mol): -1763.9754896841
Atomization enthalpy at 298.15 K (kcal/mol): -1773.458405692
Atomization free energy at 298.15 K (kcal/mol): -1638.146757495