Molecule SMILES: C1C2C3C1C1OC3OC21
Rotational constants A, B, C (GHz): 3.35001, 2.19535, 1.91066
Dipole moment mu (Debye): 2.205
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3499
Electronic spatial extent r2 (Bohr^2): 779.9427
Zero-point vibrational energy (Hartree): 0.141026
Internal energy at 0 K (Hartree): -421.81372
Internal energy at 298.15 K (Hartree): -421.808582
Enthalpy at 298.15 K (Hartree): -421.807638
Free energy at 298.15 K (Hartree): -421.842951
Heat capacity at 298.15 K (cal/mol K): 23.3
Atomization energy at 0 K (kcal/mol): -1728.7709797661
Atomization energy at 298.15 K (kcal/mol): -1740.6566277351
Atomization enthalpy at 298.15 K (kcal/mol): -1750.139543743
Atomization free energy at 298.15 K (kcal/mol): -1610.9737352681