Molecule SMILES: CC1COC2CC2C=C1
Rotational constants A, B, C (GHz): 3.1993, 1.36261, 1.06968
Dipole moment mu (Debye): 1.2154
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1188.3893
Zero-point vibrational energy (Hartree): 0.183755
Internal energy at 0 K (Hartree): -387.076454
Internal energy at 298.15 K (Hartree): -387.068251
Enthalpy at 298.15 K (Hartree): -387.067307
Free energy at 298.15 K (Hartree): -387.108744
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -2029.6295423071
Atomization energy at 298.15 K (kcal/mol): -2043.146713676
Atomization enthalpy at 298.15 K (kcal/mol): -2055.001613704
Atomization free energy at 298.15 K (kcal/mol): -1887.265947968