Molecule SMILES: CC#CC1(CC1)CC#C
Rotational constants A, B, C (GHz): 1.83481, 1.2168, 0.82174
Dipole moment mu (Debye): 0.6757
Isotropic polarizability alpha (Bohr^3): 90.38
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1469.6775
Zero-point vibrational energy (Hartree): 0.155918
Internal energy at 0 K (Hartree): -348.686313
Internal energy at 298.15 K (Hartree): -348.67594
Enthalpy at 298.15 K (Hartree): -348.674996
Free energy at 298.15 K (Hartree): -348.723604
Heat capacity at 298.15 K (cal/mol K): 36.86
Atomization energy at 0 K (kcal/mol): -1921.831026215
Atomization energy at 298.15 K (kcal/mol): -1932.2100250751
Atomization enthalpy at 298.15 K (kcal/mol): -1942.878933093
Atomization free energy at 298.15 K (kcal/mol): -1796.2325898291