Molecule SMILES: CCC12OCC1OC2C
Rotational constants A, B, C (GHz): 2.24395, 1.57096, 1.25909
Dipole moment mu (Debye): 1.3631
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1132.83
Zero-point vibrational energy (Hartree): 0.181219
Internal energy at 0 K (Hartree): -424.19773
Internal energy at 298.15 K (Hartree): -424.188583
Enthalpy at 298.15 K (Hartree): -424.187639
Free energy at 298.15 K (Hartree): -424.231568
Heat capacity at 298.15 K (cal/mol K): 34.33
Atomization energy at 0 K (kcal/mol): -1969.055471028
Atomization energy at 298.15 K (kcal/mol): -1981.979646392
Atomization enthalpy at 298.15 K (kcal/mol): -1993.83454642
Atomization free energy at 298.15 K (kcal/mol): -1827.407236949