Molecule SMILES: C#CC1CCC11CCC1
Rotational constants A, B, C (GHz): 2.4007, 1.42084, 1.07763
Dipole moment mu (Debye): 0.658
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1208.7577
Zero-point vibrational energy (Hartree): 0.182309
Internal energy at 0 K (Hartree): -349.9036
Internal energy at 298.15 K (Hartree): -349.894854
Enthalpy at 298.15 K (Hartree): -349.89391
Free energy at 298.15 K (Hartree): -349.936948
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -2057.837954384
Atomization energy at 298.15 K (kcal/mol): -2071.0150158751
Atomization enthalpy at 298.15 K (kcal/mol): -2082.869915903
Atomization free energy at 298.15 K (kcal/mol): -1916.394288239