Molecule SMILES: OC12CCOC3CC1C23
Rotational constants A, B, C (GHz): 2.65489, 1.84855, 1.37998
Dipole moment mu (Debye): 1.9683
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 974.3121
Zero-point vibrational energy (Hartree): 0.161432
Internal energy at 0 K (Hartree): -422.991886
Internal energy at 298.15 K (Hartree): -422.984683
Enthalpy at 298.15 K (Hartree): -422.983739
Free energy at 298.15 K (Hartree): -423.022981
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1840.2291283461
Atomization energy at 298.15 K (kcal/mol): -1852.596075718
Atomization enthalpy at 298.15 K (kcal/mol): -1863.264983736
Atomization free energy at 298.15 K (kcal/mol): -1710.230598852