Molecule SMILES: C1OCC2CC=CCC12
Rotational constants A, B, C (GHz): 3.19058, 1.41888, 1.03599
Dipole moment mu (Debye): 1.6452
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1166.0298
Zero-point vibrational energy (Hartree): 0.186202
Internal energy at 0 K (Hartree): -387.111685
Internal energy at 298.15 K (Hartree): -387.10406
Enthalpy at 298.15 K (Hartree): -387.103116
Free energy at 298.15 K (Hartree): -387.143846
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -2051.7373118861
Atomization energy at 298.15 K (kcal/mol): -2065.6171834571
Atomization enthalpy at 298.15 K (kcal/mol): -2077.472083485
Atomization free energy at 298.15 K (kcal/mol): -1909.292768886