Molecule SMILES: OC12C3CC1OCOC23
Rotational constants A, B, C (GHz): 2.60996, 1.73525, 1.63151
Dipole moment mu (Debye): 0.3548
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 915.2424
Zero-point vibrational energy (Hartree): 0.137474
Internal energy at 0 K (Hartree): -458.911994
Internal energy at 298.15 K (Hartree): -458.90484
Enthalpy at 298.15 K (Hartree): -458.903896
Free energy at 298.15 K (Hartree): -458.943289
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1653.7629464691
Atomization energy at 298.15 K (kcal/mol): -1664.3829087851
Atomization enthalpy at 298.15 K (kcal/mol): -1673.865824793
Atomization free energy at 298.15 K (kcal/mol): -1537.004856875