Molecule SMILES: COC12CCC1OC2
Rotational constants A, B, C (GHz): 3.53153, 1.85985, 1.49754
Dipole moment mu (Debye): 2.1326
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 900.8343
Zero-point vibrational energy (Hartree): 0.153219
Internal energy at 0 K (Hartree): -384.891382
Internal energy at 298.15 K (Hartree): -384.883611
Enthalpy at 298.15 K (Hartree): -384.882667
Free energy at 298.15 K (Hartree): -384.923674
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1681.0100147581
Atomization energy at 298.15 K (kcal/mol): -1692.131356765
Atomization enthalpy at 298.15 K (kcal/mol): -1702.207896287
Atomization free energy at 298.15 K (kcal/mol): -1560.8897319421