Molecule SMILES: C#CC12C=CC3CC1C23
Rotational constants A, B, C (GHz): 3.78741, 1.49405, 1.25146
Dipole moment mu (Debye): 1.0429
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1011.2127
Zero-point vibrational energy (Hartree): 0.136673
Internal energy at 0 K (Hartree): -347.490891
Internal energy at 298.15 K (Hartree): -347.483877
Enthalpy at 298.15 K (Hartree): -347.482933
Free energy at 298.15 K (Hartree): -347.521895
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1799.544582331
Atomization energy at 298.15 K (kcal/mol): -1810.2542784341
Atomization enthalpy at 298.15 K (kcal/mol): -1819.737194442
Atomization free energy at 298.15 K (kcal/mol): -1683.371958634