Molecule SMILES: CC1OCC2C3CC2C13
Rotational constants A, B, C (GHz): 2.98237, 1.64184, 1.34138
Dipole moment mu (Debye): 1.2115
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1037.7324
Zero-point vibrational energy (Hartree): 0.185185
Internal energy at 0 K (Hartree): -387.050619
Internal energy at 298.15 K (Hartree): -387.043268
Enthalpy at 298.15 K (Hartree): -387.042324
Free energy at 298.15 K (Hartree): -387.082116
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -2013.417847292
Atomization energy at 298.15 K (kcal/mol): -2027.469656329
Atomization enthalpy at 298.15 K (kcal/mol): -2039.324556357
Atomization free energy at 298.15 K (kcal/mol): -1870.556638316