Molecule SMILES: CC1OC2CC3CC2C13
Rotational constants A, B, C (GHz): 3.06586, 1.6574, 1.54891
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 980.6806
Zero-point vibrational energy (Hartree): 0.186126
Internal energy at 0 K (Hartree): -387.088833
Internal energy at 298.15 K (Hartree): -387.081877
Enthalpy at 298.15 K (Hartree): -387.080933
Free energy at 298.15 K (Hartree): -387.11978
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -2037.3974762181
Atomization energy at 298.15 K (kcal/mol): -2051.69715131
Atomization enthalpy at 298.15 K (kcal/mol): -2063.552051338
Atomization free energy at 298.15 K (kcal/mol): -1894.191137292