Molecule SMILES: CC12OC1C1OCCC21
Rotational constants A, B, C (GHz): 3.30937, 1.51823, 1.34504
Dipole moment mu (Debye): 2.3912
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1021.2749
Zero-point vibrational energy (Hartree): 0.160165
Internal energy at 0 K (Hartree): -422.997268
Internal energy at 298.15 K (Hartree): -422.989643
Enthalpy at 298.15 K (Hartree): -422.988699
Free energy at 298.15 K (Hartree): -423.029149
Heat capacity at 298.15 K (cal/mol K): 30.077
Atomization energy at 0 K (kcal/mol): -1843.6063817841
Atomization energy at 298.15 K (kcal/mol): -1855.708520358
Atomization enthalpy at 298.15 K (kcal/mol): -1866.377428376
Atomization free energy at 298.15 K (kcal/mol): -1714.101074364