Molecule SMILES: CCC1C2OC2C2OC12
Rotational constants A, B, C (GHz): 2.99629, 1.47204, 1.18587
Dipole moment mu (Debye): 3.0159
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1095.2579
Zero-point vibrational energy (Hartree): 0.159445
Internal energy at 0 K (Hartree): -422.990768
Internal energy at 298.15 K (Hartree): -422.982907
Enthalpy at 298.15 K (Hartree): -422.981963
Free energy at 298.15 K (Hartree): -423.023345
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1839.5275732841
Atomization energy at 298.15 K (kcal/mol): -1851.481619734
Atomization enthalpy at 298.15 K (kcal/mol): -1862.1505277521
Atomization free energy at 298.15 K (kcal/mol): -1710.459012128