Molecule SMILES: CC#CC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.45922, 1.06266, 0.84518
Dipole moment mu (Debye): 0.8059
Isotropic polarizability alpha (Bohr^3): 91.37
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1453.6098
Zero-point vibrational energy (Hartree): 0.156654
Internal energy at 0 K (Hartree): -348.685422
Internal energy at 298.15 K (Hartree): -348.675365
Enthalpy at 298.15 K (Hartree): -348.674421
Free energy at 298.15 K (Hartree): -348.722561
Heat capacity at 298.15 K (cal/mol K): 36.035
Atomization energy at 0 K (kcal/mol): -1921.2719156961
Atomization energy at 298.15 K (kcal/mol): -1931.8492074001
Atomization enthalpy at 298.15 K (kcal/mol): -1942.518115418
Atomization free energy at 298.15 K (kcal/mol): -1795.578097942