Molecule SMILES: C1OCC2C3OC3CC12
Rotational constants A, B, C (GHz): 3.08326, 1.6552, 1.37084
Dipole moment mu (Debye): 2.6831
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 979.2114
Zero-point vibrational energy (Hartree): 0.162857
Internal energy at 0 K (Hartree): -423.023997
Internal energy at 298.15 K (Hartree): -423.017117
Enthalpy at 298.15 K (Hartree): -423.016173
Free energy at 298.15 K (Hartree): -423.055329
Heat capacity at 298.15 K (cal/mol K): 27.747
Atomization energy at 0 K (kcal/mol): -1860.3790698451
Atomization energy at 298.15 K (kcal/mol): -1872.9487026241
Atomization enthalpy at 298.15 K (kcal/mol): -1883.617610642
Atomization free energy at 298.15 K (kcal/mol): -1730.529259984