Molecule SMILES: C1CC23CC(OCC2)C13
Rotational constants A, B, C (GHz): 2.82755, 1.68812, 1.53978
Dipole moment mu (Debye): 1.3753
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 982.4172
Zero-point vibrational energy (Hartree): 0.185543
Internal energy at 0 K (Hartree): -386.99711
Internal energy at 298.15 K (Hartree): -386.990151
Enthalpy at 298.15 K (Hartree): -386.989207
Free energy at 298.15 K (Hartree): -387.027895
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1979.8404682111
Atomization energy at 298.15 K (kcal/mol): -1994.1382607761
Atomization enthalpy at 298.15 K (kcal/mol): -2005.993160804
Atomization free energy at 298.15 K (kcal/mol): -1836.5324728271