Molecule SMILES: CC1OCC2OC2C1O
Rotational constants A, B, C (GHz): 2.55687, 1.71703, 1.22063
Dipole moment mu (Debye): 2.8226
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1052.4701
Zero-point vibrational energy (Hartree): 0.159753
Internal energy at 0 K (Hartree): -460.14787
Internal energy at 298.15 K (Hartree): -460.139746
Enthalpy at 298.15 K (Hartree): -460.138802
Free energy at 298.15 K (Hartree): -460.180244
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1801.4346394391
Atomization energy at 298.15 K (kcal/mol): -1813.2230235131
Atomization enthalpy at 298.15 K (kcal/mol): -1823.891931531
Atomization free energy at 298.15 K (kcal/mol): -1671.9826702841