Molecule SMILES: OC1C2OC3COC2C13
Rotational constants A, B, C (GHz): 3.78113, 1.60754, 1.49116
Dipole moment mu (Debye): 1.0068
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 904.6408
Zero-point vibrational energy (Hartree): 0.138884
Internal energy at 0 K (Hartree): -458.934848
Internal energy at 298.15 K (Hartree): -458.928543
Enthalpy at 298.15 K (Hartree): -458.927599
Free energy at 298.15 K (Hartree): -458.96525
Heat capacity at 298.15 K (cal/mol K): 26.516
Atomization energy at 0 K (kcal/mol): -1668.1040371551
Atomization energy at 298.15 K (kcal/mol): -1679.256754612
Atomization enthalpy at 298.15 K (kcal/mol): -1688.73967062
Atomization free energy at 298.15 K (kcal/mol): -1550.785582024