Molecule SMILES: CCC1C2OC2C1OC
Rotational constants A, B, C (GHz): 1.95578, 1.63415, 1.03842
Dipole moment mu (Debye): 2.182
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1238.2387
Zero-point vibrational energy (Hartree): 0.180759
Internal energy at 0 K (Hartree): -424.175794
Internal energy at 298.15 K (Hartree): -424.166307
Enthalpy at 298.15 K (Hartree): -424.165363
Free energy at 298.15 K (Hartree): -424.210427
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -1955.2904336041
Atomization energy at 298.15 K (kcal/mol): -1968.0012559081
Atomization enthalpy at 298.15 K (kcal/mol): -1979.8561559361
Atomization free energy at 298.15 K (kcal/mol): -1814.14106918