Molecule SMILES: CC1C2C3CC3C12C#C
Rotational constants A, B, C (GHz): 2.57712, 1.50161, 1.17001
Dipole moment mu (Debye): 0.9318
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1124.0302
Zero-point vibrational energy (Hartree): 0.158067
Internal energy at 0 K (Hartree): -348.644403
Internal energy at 298.15 K (Hartree): -348.635929
Enthalpy at 298.15 K (Hartree): -348.634985
Free energy at 298.15 K (Hartree): -348.677049
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1895.5321240251
Atomization energy at 298.15 K (kcal/mol): -1907.1027624761
Atomization enthalpy at 298.15 K (kcal/mol): -1917.771670494
Atomization free energy at 298.15 K (kcal/mol): -1767.0189083341