Molecule SMILES: CCC#CC1C2CC1C2
Rotational constants A, B, C (GHz): 5.68175, 0.67559, 0.65511
Dipole moment mu (Debye): 0.2092
Isotropic polarizability alpha (Bohr^3): 94.61
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1819.1897
Zero-point vibrational energy (Hartree): 0.183014
Internal energy at 0 K (Hartree): -349.883621
Internal energy at 298.15 K (Hartree): -349.874621
Enthalpy at 298.15 K (Hartree): -349.873677
Free energy at 298.15 K (Hartree): -349.921958
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -2045.300952073
Atomization energy at 298.15 K (kcal/mol): -2058.3186262781
Atomization enthalpy at 298.15 K (kcal/mol): -2070.173526306
Atomization free energy at 298.15 K (kcal/mol): -1906.9879283291