Molecule SMILES: C1CC23CC(OCO2)C13
Rotational constants A, B, C (GHz): 2.93471, 1.78957, 1.62367
Dipole moment mu (Debye): 1.5924
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 920.03
Zero-point vibrational energy (Hartree): 0.161265
Internal energy at 0 K (Hartree): -422.925043
Internal energy at 298.15 K (Hartree): -422.918306
Enthalpy at 298.15 K (Hartree): -422.917362
Free energy at 298.15 K (Hartree): -422.955626
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1798.2845442591
Atomization energy at 298.15 K (kcal/mol): -1810.943910825
Atomization enthalpy at 298.15 K (kcal/mol): -1821.6128188431
Atomization free energy at 298.15 K (kcal/mol): -1667.9647301571