Molecule SMILES: OC12CC3C(OCC1)C23
Rotational constants A, B, C (GHz): 2.64343, 1.8636, 1.42511
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 960.0322
Zero-point vibrational energy (Hartree): 0.161156
Internal energy at 0 K (Hartree): -422.992555
Internal energy at 298.15 K (Hartree): -422.985319
Enthalpy at 298.15 K (Hartree): -422.984375
Free energy at 298.15 K (Hartree): -423.023681
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1840.648931867
Atomization energy at 298.15 K (kcal/mol): -1852.995171442
Atomization enthalpy at 298.15 K (kcal/mol): -1863.66407946
Atomization free energy at 298.15 K (kcal/mol): -1710.6698551521