Molecule SMILES: OC1C2C3CC2OC1C3
Rotational constants A, B, C (GHz): 2.97808, 1.75406, 1.65449
Dipole moment mu (Debye): 0.8169
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 910.1524
Zero-point vibrational energy (Hartree): 0.162809
Internal energy at 0 K (Hartree): -423.022377
Internal energy at 298.15 K (Hartree): -423.01577
Enthalpy at 298.15 K (Hartree): -423.014826
Free energy at 298.15 K (Hartree): -423.05289
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1859.3625052651
Atomization energy at 298.15 K (kcal/mol): -1872.103448001
Atomization enthalpy at 298.15 K (kcal/mol): -1882.7723560191
Atomization free energy at 298.15 K (kcal/mol): -1728.998765533