Molecule SMILES: C1OC2OCCC3C1C23
Rotational constants A, B, C (GHz): 2.48705, 2.09703, 1.62397
Dipole moment mu (Debye): 2.4429
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 907.529
Zero-point vibrational energy (Hartree): 0.163668
Internal energy at 0 K (Hartree): -423.024271
Internal energy at 298.15 K (Hartree): -423.017633
Enthalpy at 298.15 K (Hartree): -423.016689
Free energy at 298.15 K (Hartree): -423.055127
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1860.5510073111
Atomization energy at 298.15 K (kcal/mol): -1873.272497268
Atomization enthalpy at 298.15 K (kcal/mol): -1883.941405286
Atomization free energy at 298.15 K (kcal/mol): -1730.402503166