Molecule SMILES: C1C2OC2C11CCCO1
Rotational constants A, B, C (GHz): 3.68031, 1.33415, 1.20768
Dipole moment mu (Debye): 1.2635
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1081.7148
Zero-point vibrational energy (Hartree): 0.160043
Internal energy at 0 K (Hartree): -422.99265
Internal energy at 298.15 K (Hartree): -422.98507
Enthalpy at 298.15 K (Hartree): -422.984126
Free energy at 298.15 K (Hartree): -423.025058
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1840.7085452221
Atomization energy at 298.15 K (kcal/mol): -1852.8389217011
Atomization enthalpy at 298.15 K (kcal/mol): -1863.507829719
Atomization free energy at 298.15 K (kcal/mol): -1711.533935045