Molecule SMILES: CC1=CCCC12COC2
Rotational constants A, B, C (GHz): 2.5129, 1.54537, 1.14457
Dipole moment mu (Debye): 1.7604
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1145.7979
Zero-point vibrational energy (Hartree): 0.183244
Internal energy at 0 K (Hartree): -387.088227
Internal energy at 298.15 K (Hartree): -387.079569
Enthalpy at 298.15 K (Hartree): -387.078625
Free energy at 298.15 K (Hartree): -387.121935
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -2037.0172057641
Atomization energy at 298.15 K (kcal/mol): -2050.2488605381
Atomization enthalpy at 298.15 K (kcal/mol): -2062.103760566
Atomization free energy at 298.15 K (kcal/mol): -1895.5434191871