Molecule SMILES: OC1CCC2OCC1O2
Rotational constants A, B, C (GHz): 2.6785, 1.73974, 1.50868
Dipole moment mu (Debye): 0.7645
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 952.2269
Zero-point vibrational energy (Hartree): 0.162533
Internal energy at 0 K (Hartree): -460.178766
Internal energy at 298.15 K (Hartree): -460.171581
Enthalpy at 298.15 K (Hartree): -460.170637
Free energy at 298.15 K (Hartree): -460.210083
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1820.8221575031
Atomization energy at 298.15 K (kcal/mol): -1833.1997725281
Atomization enthalpy at 298.15 K (kcal/mol): -1843.8686805461
Atomization free energy at 298.15 K (kcal/mol): -1690.706911335