Molecule SMILES: O=CC1OCC2COC12
Rotational constants A, B, C (GHz): 2.52401, 1.74738, 1.40302
Dipole moment mu (Debye): 3.2111
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 965.2269
Zero-point vibrational energy (Hartree): 0.136582
Internal energy at 0 K (Hartree): -458.943875
Internal energy at 298.15 K (Hartree): -458.936283
Enthalpy at 298.15 K (Hartree): -458.935339
Free energy at 298.15 K (Hartree): -458.976722
Heat capacity at 298.15 K (cal/mol K): 28.003
Atomization energy at 0 K (kcal/mol): -1673.7685608981
Atomization energy at 298.15 K (kcal/mol): -1684.113674272
Atomization enthalpy at 298.15 K (kcal/mol): -1693.59659028
Atomization free energy at 298.15 K (kcal/mol): -1557.984365272