Molecule SMILES: C1C2COC3CC2C1O3
Rotational constants A, B, C (GHz): 2.41686, 2.27872, 1.85541
Dipole moment mu (Debye): 2.4959
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 857.5774
Zero-point vibrational energy (Hartree): 0.163698
Internal energy at 0 K (Hartree): -423.0344
Internal energy at 298.15 K (Hartree): -423.028213
Enthalpy at 298.15 K (Hartree): -423.027269
Free energy at 298.15 K (Hartree): -423.064576
Heat capacity at 298.15 K (cal/mol K): 26.768
Atomization energy at 0 K (kcal/mol): -1866.9070459721
Atomization energy at 298.15 K (kcal/mol): -1879.911542488
Atomization enthalpy at 298.15 K (kcal/mol): -1890.580450506
Atomization free energy at 298.15 K (kcal/mol): -1736.331835707