Molecule SMILES: COC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.42328, 1.7134, 1.54209
Dipole moment mu (Debye): 1.0672
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 862.0858
Zero-point vibrational energy (Hartree): 0.128908
Internal energy at 0 K (Hartree): -383.638918
Internal energy at 298.15 K (Hartree): -383.631752
Enthalpy at 298.15 K (Hartree): -383.630808
Free energy at 298.15 K (Hartree): -383.670299
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1522.929202496
Atomization energy at 298.15 K (kcal/mol): -1532.6530819601
Atomization enthalpy at 298.15 K (kcal/mol): -1541.543629472
Atomization free energy at 298.15 K (kcal/mol): -1415.6082207531