Molecule SMILES: OCC1C2CCC=CC12
Rotational constants A, B, C (GHz): 2.77756, 1.22565, 1.10682
Dipole moment mu (Debye): 1.8646
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1211.4352
Zero-point vibrational energy (Hartree): 0.184761
Internal energy at 0 K (Hartree): -387.083836
Internal energy at 298.15 K (Hartree): -387.075354
Enthalpy at 298.15 K (Hartree): -387.074409
Free energy at 298.15 K (Hartree): -387.11715
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -2034.2618137451
Atomization energy at 298.15 K (kcal/mol): -2047.6039101031
Atomization enthalpy at 298.15 K (kcal/mol): -2059.458182622
Atomization free energy at 298.15 K (kcal/mol): -1892.540788622