Molecule SMILES: O1C2C3C4C5C4C(C13)C25
Rotational constants A, B, C (GHz): 3.70622, 2.06414, 2.05075
Dipole moment mu (Debye): 1.9049
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 763.8278
Zero-point vibrational energy (Hartree): 0.140476
Internal energy at 0 K (Hartree): -384.640712
Internal energy at 298.15 K (Hartree): -384.635701
Enthalpy at 298.15 K (Hartree): -384.634757
Free energy at 298.15 K (Hartree): -384.669736
Heat capacity at 298.15 K (cal/mol K): 23.281
Atomization energy at 0 K (kcal/mol): -1756.8827554571
Atomization energy at 298.15 K (kcal/mol): -1768.8487245781
Atomization enthalpy at 298.15 K (kcal/mol): -1778.331640586
Atomization free energy at 298.15 K (kcal/mol): -1639.211640268