Molecule SMILES: O=C1OCCOC2CC12
Rotational constants A, B, C (GHz): 2.55558, 1.73231, 1.17717
Dipole moment mu (Debye): 3.3837
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1030.5884
Zero-point vibrational energy (Hartree): 0.137314
Internal energy at 0 K (Hartree): -458.966362
Internal energy at 298.15 K (Hartree): -458.958837
Enthalpy at 298.15 K (Hartree): -458.957892
Free energy at 298.15 K (Hartree): -458.998844
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1687.8793557811
Atomization energy at 298.15 K (kcal/mol): -1698.266512258
Atomization enthalpy at 298.15 K (kcal/mol): -1707.748800757
Atomization free energy at 298.15 K (kcal/mol): -1571.86611937