Molecule SMILES: C1OC2C1C21COCO1
Rotational constants A, B, C (GHz): 4.14912, 1.27865, 1.15659
Dipole moment mu (Debye): 1.8865
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1068.6305
Zero-point vibrational energy (Hartree): 0.13652
Internal energy at 0 K (Hartree): -458.897819
Internal energy at 298.15 K (Hartree): -458.890453
Enthalpy at 298.15 K (Hartree): -458.889508
Free energy at 298.15 K (Hartree): -458.930568
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1644.8680063941
Atomization energy at 298.15 K (kcal/mol): -1655.3549368021
Atomization enthalpy at 298.15 K (kcal/mol): -1664.837225301
Atomization free energy at 298.15 K (kcal/mol): -1529.0223148861