Molecule SMILES: CC1COC11CCC=C1
Rotational constants A, B, C (GHz): 2.78955, 1.36631, 1.18734
Dipole moment mu (Debye): 1.8087
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1159.5781
Zero-point vibrational energy (Hartree): 0.183298
Internal energy at 0 K (Hartree): -387.091699
Internal energy at 298.15 K (Hartree): -387.08318
Enthalpy at 298.15 K (Hartree): -387.082236
Free energy at 298.15 K (Hartree): -387.125326
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -2039.1959170121
Atomization energy at 298.15 K (kcal/mol): -2052.5147955371
Atomization enthalpy at 298.15 K (kcal/mol): -2064.369695565
Atomization free energy at 298.15 K (kcal/mol): -1897.671302206