Molecule SMILES: CC1OCC11CCC=C1
Rotational constants A, B, C (GHz): 2.99708, 1.27133, 1.14486
Dipole moment mu (Debye): 1.8549
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1182.9537
Zero-point vibrational energy (Hartree): 0.183249
Internal energy at 0 K (Hartree): -387.088612
Internal energy at 298.15 K (Hartree): -387.080083
Enthalpy at 298.15 K (Hartree): -387.079139
Free energy at 298.15 K (Hartree): -387.122235
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -2037.2587967291
Atomization energy at 298.15 K (kcal/mol): -2050.571400164
Atomization enthalpy at 298.15 K (kcal/mol): -2062.426300192
Atomization free energy at 298.15 K (kcal/mol): -1895.731671887