Molecule SMILES: O1C2C3C2C2C4C1C4C32
Rotational constants A, B, C (GHz): 2.92234, 2.51462, 1.92774
Dipole moment mu (Debye): 1.409
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 776.0901
Zero-point vibrational energy (Hartree): 0.1399
Internal energy at 0 K (Hartree): -384.612346
Internal energy at 298.15 K (Hartree): -384.606997
Enthalpy at 298.15 K (Hartree): -384.606053
Free energy at 298.15 K (Hartree): -384.641622
Heat capacity at 298.15 K (cal/mol K): 24.374
Atomization energy at 0 K (kcal/mol): -1739.0828351631
Atomization energy at 298.15 K (kcal/mol): -1750.836706242
Atomization enthalpy at 298.15 K (kcal/mol): -1760.31962225
Atomization free energy at 298.15 K (kcal/mol): -1621.5698522421