Molecule SMILES: CC1OC(CCO)C1O
Rotational constants A, B, C (GHz): 2.8151, 0.893, 0.81441
Dipole moment mu (Debye): 1.0381
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1509.2777
Zero-point vibrational energy (Hartree): 0.180432
Internal energy at 0 K (Hartree): -461.339097
Internal energy at 298.15 K (Hartree): -461.328716
Enthalpy at 298.15 K (Hartree): -461.327772
Free energy at 298.15 K (Hartree): -461.375479
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -1921.0886830681
Atomization energy at 298.15 K (kcal/mol): -1933.237884817
Atomization enthalpy at 298.15 K (kcal/mol): -1945.092784845
Atomization free energy at 298.15 K (kcal/mol): -1780.780808213