Molecule SMILES: CC12OC1C1OC21C
Rotational constants A, B, C (GHz): 3.1213, 2.4024, 1.64876
Dipole moment mu (Debye): 3.3992
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 815.3243
Zero-point vibrational energy (Hartree): 0.127557
Internal energy at 0 K (Hartree): -383.656387
Internal energy at 298.15 K (Hartree): -383.648872
Enthalpy at 298.15 K (Hartree): -383.647928
Free energy at 298.15 K (Hartree): -383.687655
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1533.8911572171
Atomization energy at 298.15 K (kcal/mol): -1543.39603604
Atomization enthalpy at 298.15 K (kcal/mol): -1552.286583552
Atomization free energy at 298.15 K (kcal/mol): -1426.499266957