Molecule SMILES: C#CCC12CC1C1CC21
Rotational constants A, B, C (GHz): 3.4925, 1.14924, 1.03383
Dipole moment mu (Debye): 0.748
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1216.3887
Zero-point vibrational energy (Hartree): 0.158226
Internal energy at 0 K (Hartree): -348.646755
Internal energy at 298.15 K (Hartree): -348.638543
Enthalpy at 298.15 K (Hartree): -348.637599
Free energy at 298.15 K (Hartree): -348.67969
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1897.008025193
Atomization energy at 298.15 K (kcal/mol): -1908.7430710021
Atomization enthalpy at 298.15 K (kcal/mol): -1919.41197902
Atomization free energy at 298.15 K (kcal/mol): -1768.6761596031