Molecule SMILES: CCCC1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.88207, 0.92613, 0.84782
Dipole moment mu (Debye): 1.77
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1456.5177
Zero-point vibrational energy (Hartree): 0.181493
Internal energy at 0 K (Hartree): -387.00581
Internal energy at 298.15 K (Hartree): -386.997058
Enthalpy at 298.15 K (Hartree): -386.996113
Free energy at 298.15 K (Hartree): -387.040342
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1985.2997965111
Atomization energy at 298.15 K (kcal/mol): -1998.4724654391
Atomization enthalpy at 298.15 K (kcal/mol): -2010.326737958
Atomization free energy at 298.15 K (kcal/mol): -1844.3430773501