Molecule SMILES: C#CCC12CC1CCC2
Rotational constants A, B, C (GHz): 3.67853, 1.0642, 0.95879
Dipole moment mu (Debye): 0.7667
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1304.3377
Zero-point vibrational energy (Hartree): 0.183175
Internal energy at 0 K (Hartree): -349.929513
Internal energy at 298.15 K (Hartree): -349.920901
Enthalpy at 298.15 K (Hartree): -349.919957
Free energy at 298.15 K (Hartree): -349.962786
Heat capacity at 298.15 K (cal/mol K): 34.026
Atomization energy at 0 K (kcal/mol): -2074.098595101
Atomization energy at 298.15 K (kcal/mol): -2087.3597427981
Atomization enthalpy at 298.15 K (kcal/mol): -2099.214642826
Atomization free energy at 298.15 K (kcal/mol): -1932.6078657811