Molecule SMILES: C1OC11CCC2OCC12
Rotational constants A, B, C (GHz): 3.0649, 1.53156, 1.24448
Dipole moment mu (Debye): 0.9753
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1041.323
Zero-point vibrational energy (Hartree): 0.1607
Internal energy at 0 K (Hartree): -423.001143
Internal energy at 298.15 K (Hartree): -422.993737
Enthalpy at 298.15 K (Hartree): -422.992793
Free energy at 298.15 K (Hartree): -423.033058
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1846.0379791591
Atomization energy at 298.15 K (kcal/mol): -1858.2775422041
Atomization enthalpy at 298.15 K (kcal/mol): -1868.946450222
Atomization free energy at 298.15 K (kcal/mol): -1716.5540070451