Molecule SMILES: OC1C=CCC11CC1
Rotational constants A, B, C (GHz): 2.92057, 2.24073, 1.49375
Dipole moment mu (Debye): 1.6713
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 881.2233
Zero-point vibrational energy (Hartree): 0.154767
Internal energy at 0 K (Hartree): -347.799129
Internal energy at 298.15 K (Hartree): -347.791769
Enthalpy at 298.15 K (Hartree): -347.790825
Free energy at 298.15 K (Hartree): -347.83103
Heat capacity at 298.15 K (cal/mol K): 28.931
Atomization energy at 0 K (kcal/mol): -1759.796279744
Atomization energy at 298.15 K (kcal/mol): -1771.1761554591
Atomization enthalpy at 298.15 K (kcal/mol): -1781.252694981
Atomization free energy at 298.15 K (kcal/mol): -1639.686664581