Molecule SMILES: C1C2COCC3OCC123
Rotational constants A, B, C (GHz): 2.40529, 1.98154, 1.33043
Dipole moment mu (Debye): 2.4294
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 993.3103
Zero-point vibrational energy (Hartree): 0.161479
Internal energy at 0 K (Hartree): -422.988781
Internal energy at 298.15 K (Hartree): -422.981612
Enthalpy at 298.15 K (Hartree): -422.980668
Free energy at 298.15 K (Hartree): -423.020202
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1838.2807129011
Atomization energy at 298.15 K (kcal/mol): -1850.668995579
Atomization enthalpy at 298.15 K (kcal/mol): -1861.337903597
Atomization free energy at 298.15 K (kcal/mol): -1708.486751341