Molecule SMILES: CCC#CC1CC=CC1
Rotational constants A, B, C (GHz): 5.45563, 0.63355, 0.60138
Dipole moment mu (Debye): 0.1029
Isotropic polarizability alpha (Bohr^3): 94.18
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1929.6234
Zero-point vibrational energy (Hartree): 0.182697
Internal energy at 0 K (Hartree): -349.948869
Internal energy at 298.15 K (Hartree): -349.939274
Enthalpy at 298.15 K (Hartree): -349.93833
Free energy at 298.15 K (Hartree): -349.985724
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -2086.244659305
Atomization energy at 298.15 K (kcal/mol): -2098.8889656551
Atomization enthalpy at 298.15 K (kcal/mol): -2110.743865683
Atomization free energy at 298.15 K (kcal/mol): -1947.0016672231