Molecule SMILES: CC12OC3OC1C2C3O
Rotational constants A, B, C (GHz): 2.62213, 1.87076, 1.53347
Dipole moment mu (Debye): 1.9352
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 922.2234
Zero-point vibrational energy (Hartree): 0.136974
Internal energy at 0 K (Hartree): -458.950859
Internal energy at 298.15 K (Hartree): -458.943747
Enthalpy at 298.15 K (Hartree): -458.942803
Free energy at 298.15 K (Hartree): -458.982053
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1678.1510837541
Atomization energy at 298.15 K (kcal/mol): -1688.797401448
Atomization enthalpy at 298.15 K (kcal/mol): -1698.280317456
Atomization free energy at 298.15 K (kcal/mol): -1561.329615751