Molecule SMILES: OC12C3COC1OCC23
Rotational constants A, B, C (GHz): 2.27414, 2.0204, 1.71682
Dipole moment mu (Debye): 2.5384
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 889.6109
Zero-point vibrational energy (Hartree): 0.13797
Internal energy at 0 K (Hartree): -458.9503
Internal energy at 298.15 K (Hartree): -458.943318
Enthalpy at 298.15 K (Hartree): -458.942374
Free energy at 298.15 K (Hartree): -458.981536
Heat capacity at 298.15 K (cal/mol K): 27.913
Atomization energy at 0 K (kcal/mol): -1677.8003062231
Atomization energy at 298.15 K (kcal/mol): -1688.528200087
Atomization enthalpy at 298.15 K (kcal/mol): -1698.011116095
Atomization free energy at 298.15 K (kcal/mol): -1561.005193598