Molecule SMILES: C1OC2CC3OC3C1O2
Rotational constants A, B, C (GHz): 2.96361, 1.92078, 1.59943
Dipole moment mu (Debye): 1.7414
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 873.1994
Zero-point vibrational energy (Hartree): 0.138894
Internal energy at 0 K (Hartree): -458.953173
Internal energy at 298.15 K (Hartree): -458.946778
Enthalpy at 298.15 K (Hartree): -458.945834
Free energy at 298.15 K (Hartree): -458.983798
Heat capacity at 298.15 K (cal/mol K): 26.055
Atomization energy at 0 K (kcal/mol): -1679.6031395801
Atomization energy at 298.15 K (kcal/mol): -1690.6993812271
Atomization enthalpy at 298.15 K (kcal/mol): -1700.182297235
Atomization free energy at 298.15 K (kcal/mol): -1562.4246189561