Molecule SMILES: COC1C2OC2C1CO
Rotational constants A, B, C (GHz): 1.91238, 1.78203, 1.07723
Dipole moment mu (Debye): 3.2511
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1156.0543
Zero-point vibrational energy (Hartree): 0.158161
Internal energy at 0 K (Hartree): -460.099683
Internal energy at 298.15 K (Hartree): -460.090734
Enthalpy at 298.15 K (Hartree): -460.089789
Free energy at 298.15 K (Hartree): -460.133712
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1771.1968632561
Atomization energy at 298.15 K (kcal/mol): -1782.467552405
Atomization enthalpy at 298.15 K (kcal/mol): -1793.135832914
Atomization free energy at 298.15 K (kcal/mol): -1642.783421496