Molecule SMILES: C#CCCC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.09342, 0.76456, 0.75131
Dipole moment mu (Debye): 0.6913
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1577.7297
Zero-point vibrational energy (Hartree): 0.182314
Internal energy at 0 K (Hartree): -349.876789
Internal energy at 298.15 K (Hartree): -349.868021
Enthalpy at 298.15 K (Hartree): -349.867077
Free energy at 298.15 K (Hartree): -349.91084
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -2041.013810585
Atomization energy at 298.15 K (kcal/mol): -2054.1770668781
Atomization enthalpy at 298.15 K (kcal/mol): -2066.031966906
Atomization free energy at 298.15 K (kcal/mol): -1900.0112832671