Molecule SMILES: C1CC23CC(CCO2)C13
Rotational constants A, B, C (GHz): 2.77736, 1.7704, 1.58673
Dipole moment mu (Debye): 1.3058
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 970.0142
Zero-point vibrational energy (Hartree): 0.185228
Internal energy at 0 K (Hartree): -387.001571
Internal energy at 298.15 K (Hartree): -386.994523
Enthalpy at 298.15 K (Hartree): -386.993579
Free energy at 298.15 K (Hartree): -387.032437
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1982.6397858601
Atomization energy at 298.15 K (kcal/mol): -1996.8817301241
Atomization enthalpy at 298.15 K (kcal/mol): -2008.736630152
Atomization free energy at 298.15 K (kcal/mol): -1839.3826187051