Molecule SMILES: O=C1COCC2COC12
Rotational constants A, B, C (GHz): 2.33817, 1.89592, 1.16621
Dipole moment mu (Debye): 3.3727
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1029.5648
Zero-point vibrational energy (Hartree): 0.13717
Internal energy at 0 K (Hartree): -458.947124
Internal energy at 298.15 K (Hartree): -458.939628
Enthalpy at 298.15 K (Hartree): -458.938684
Free energy at 298.15 K (Hartree): -458.979987
Heat capacity at 298.15 K (cal/mol K): 28.073
Atomization energy at 0 K (kcal/mol): -1675.8073376391
Atomization energy at 298.15 K (kcal/mol): -1686.2126918771
Atomization enthalpy at 298.15 K (kcal/mol): -1695.6956078851
Atomization free energy at 298.15 K (kcal/mol): -1560.033182157