Molecule SMILES: O=CC1C2OCCOC12
Rotational constants A, B, C (GHz): 2.88882, 1.28022, 1.21622
Dipole moment mu (Debye): 4.0881
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1089.8223
Zero-point vibrational energy (Hartree): 0.13614
Internal energy at 0 K (Hartree): -458.935753
Internal energy at 298.15 K (Hartree): -458.927942
Enthalpy at 298.15 K (Hartree): -458.926998
Free energy at 298.15 K (Hartree): -458.968576
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1668.6719328001
Atomization energy at 298.15 K (kcal/mol): -1678.879621703
Atomization enthalpy at 298.15 K (kcal/mol): -1688.362537711
Atomization free energy at 298.15 K (kcal/mol): -1552.872676958