Molecule SMILES: OCCC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.32913, 0.94529, 0.90789
Dipole moment mu (Debye): 1.0763
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1356.427
Zero-point vibrational energy (Hartree): 0.18302
Internal energy at 0 K (Hartree): -387.034269
Internal energy at 298.15 K (Hartree): -387.025809
Enthalpy at 298.15 K (Hartree): -387.024865
Free energy at 298.15 K (Hartree): -387.067715
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -2003.158075142
Atomization energy at 298.15 K (kcal/mol): -2016.513976698
Atomization enthalpy at 298.15 K (kcal/mol): -2028.368876726
Atomization free energy at 298.15 K (kcal/mol): -1861.5198812071