Molecule SMILES: C#CCC1CCC1
Rotational constants A, B, C (GHz): 7.16795, 1.46335, 1.29141
Dipole moment mu (Debye): 0.716
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 937.6993
Zero-point vibrational energy (Hartree): 0.147949
Internal energy at 0 K (Hartree): -272.541597
Internal energy at 298.15 K (Hartree): -272.5342
Enthalpy at 298.15 K (Hartree): -272.533256
Free energy at 298.15 K (Hartree): -272.573214
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1638.716535667
Atomization energy at 298.15 K (kcal/mol): -1649.184640805
Atomization enthalpy at 298.15 K (kcal/mol): -1658.668811831
Atomization free energy at 298.15 K (kcal/mol): -1527.811850025