Molecule SMILES: CC(CCO)C1COC1
Rotational constants A, B, C (GHz): 3.18662, 0.76411, 0.65037
Dipole moment mu (Debye): 2.6481
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1741.7951
Zero-point vibrational energy (Hartree): 0.204552
Internal energy at 0 K (Hartree): -425.399199
Internal energy at 298.15 K (Hartree): -425.388694
Enthalpy at 298.15 K (Hartree): -425.38775
Free energy at 298.15 K (Hartree): -425.435712
Heat capacity at 298.15 K (cal/mol K): 37.349
Atomization energy at 0 K (kcal/mol): -2095.1364618351
Atomization energy at 298.15 K (kcal/mol): -2108.985585465
Atomization enthalpy at 298.15 K (kcal/mol): -2122.026477503
Atomization free energy at 298.15 K (kcal/mol): -1941.7958525591