Molecule SMILES: CCOCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.40298, 0.78212, 0.75408
Dipole moment mu (Debye): 0.9247
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1647.4942
Zero-point vibrational energy (Hartree): 0.205658
Internal energy at 0 K (Hartree): -388.237468
Internal energy at 298.15 K (Hartree): -388.228161
Enthalpy at 298.15 K (Hartree): -388.227217
Free energy at 298.15 K (Hartree): -388.272595
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -2130.324656519
Atomization energy at 298.15 K (kcal/mol): -2144.92616344
Atomization enthalpy at 298.15 K (kcal/mol): -2157.967055478
Atomization free energy at 298.15 K (kcal/mol): -1976.370343441