Molecule SMILES: O=CC12OC3COC1C23
Rotational constants A, B, C (GHz): 4.03923, 1.40636, 1.24898
Dipole moment mu (Debye): 3.2318
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 982.5856
Zero-point vibrational energy (Hartree): 0.112241
Internal energy at 0 K (Hartree): -457.718184
Internal energy at 298.15 K (Hartree): -457.711246
Enthalpy at 298.15 K (Hartree): -457.710302
Free energy at 298.15 K (Hartree): -457.74972
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1532.4880470931
Atomization energy at 298.15 K (kcal/mol): -1541.4664458651
Atomization enthalpy at 298.15 K (kcal/mol): -1549.7633698631
Atomization free energy at 298.15 K (kcal/mol): -1429.2521489401