Molecule SMILES: OC1C=CC2OCC12O
Rotational constants A, B, C (GHz): 2.20192, 1.83029, 1.45196
Dipole moment mu (Debye): 1.3098
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 966.9386
Zero-point vibrational energy (Hartree): 0.135832
Internal energy at 0 K (Hartree): -458.937932
Internal energy at 298.15 K (Hartree): -458.929963
Enthalpy at 298.15 K (Hartree): -458.929018
Free energy at 298.15 K (Hartree): -458.970404
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1670.0392749111
Atomization energy at 298.15 K (kcal/mol): -1680.1478173921
Atomization enthalpy at 298.15 K (kcal/mol): -1689.630105891
Atomization free energy at 298.15 K (kcal/mol): -1554.01976341