Molecule SMILES: C1OCC2OC2CO1
Rotational constants A, B, C (GHz): 3.32846, 2.23683, 1.49813
Dipole moment mu (Debye): 0.3571
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 822.9556
Zero-point vibrational energy (Hartree): 0.132478
Internal energy at 0 K (Hartree): -420.842851
Internal energy at 298.15 K (Hartree): -420.836397
Enthalpy at 298.15 K (Hartree): -420.835453
Free energy at 298.15 K (Hartree): -420.873393
Heat capacity at 298.15 K (cal/mol K): 25.126
Atomization energy at 0 K (kcal/mol): -1514.2231426301
Atomization energy at 298.15 K (kcal/mol): -1524.393180993
Atomization enthalpy at 298.15 K (kcal/mol): -1533.283728505
Atomization free energy at 298.15 K (kcal/mol): -1406.119657164