Molecule SMILES: OCC1CC11OC2CC12
Rotational constants A, B, C (GHz): 2.71881, 1.49557, 1.20079
Dipole moment mu (Debye): 2.7255
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1089.7598
Zero-point vibrational energy (Hartree): 0.159043
Internal energy at 0 K (Hartree): -422.956837
Internal energy at 298.15 K (Hartree): -422.948762
Enthalpy at 298.15 K (Hartree): -422.947817
Free energy at 298.15 K (Hartree): -422.989484
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1818.2355654051
Atomization energy at 298.15 K (kcal/mol): -1830.055324929
Atomization enthalpy at 298.15 K (kcal/mol): -1840.723605438
Atomization free energy at 298.15 K (kcal/mol): -1689.210929879