Molecule SMILES: CCC1(CC1)C#CC#C
Rotational constants A, B, C (GHz): 2.77602, 0.86594, 0.71666
Dipole moment mu (Debye): 1.4124
Isotropic polarizability alpha (Bohr^3): 100.45
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1613.7969
Zero-point vibrational energy (Hartree): 0.156693
Internal energy at 0 K (Hartree): -348.697811
Internal energy at 298.15 K (Hartree): -348.687928
Enthalpy at 298.15 K (Hartree): -348.686983
Free energy at 298.15 K (Hartree): -348.732825
Heat capacity at 298.15 K (cal/mol K): 36.643
Atomization energy at 0 K (kcal/mol): -1929.046124697
Atomization energy at 298.15 K (kcal/mol): -1939.7326029671
Atomization enthalpy at 298.15 K (kcal/mol): -1950.400883476
Atomization free energy at 298.15 K (kcal/mol): -1802.0188503181