Molecule SMILES: C1CC2OC3C(C1)OC23
Rotational constants A, B, C (GHz): 2.40507, 2.16202, 1.72839
Dipole moment mu (Debye): 0.1427
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 890.6782
Zero-point vibrational energy (Hartree): 0.162887
Internal energy at 0 K (Hartree): -422.995896
Internal energy at 298.15 K (Hartree): -422.989389
Enthalpy at 298.15 K (Hartree): -422.988445
Free energy at 298.15 K (Hartree): -423.026421
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1842.7454394361
Atomization energy at 298.15 K (kcal/mol): -1855.5491330721
Atomization enthalpy at 298.15 K (kcal/mol): -1866.21804109
Atomization free energy at 298.15 K (kcal/mol): -1712.3892298121