Molecule SMILES: COC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.87017, 1.74437, 1.61137
Dipole moment mu (Debye): 2.0826
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 837.9876
Zero-point vibrational energy (Hartree): 0.130288
Internal energy at 0 K (Hartree): -383.652302
Internal energy at 298.15 K (Hartree): -383.645524
Enthalpy at 298.15 K (Hartree): -383.644579
Free energy at 298.15 K (Hartree): -383.683571
Heat capacity at 298.15 K (cal/mol K): 25.651
Atomization energy at 0 K (kcal/mol): -1531.3277829521
Atomization energy at 298.15 K (kcal/mol): -1541.2951359081
Atomization enthalpy at 298.15 K (kcal/mol): -1550.185055911
Atomization free energy at 298.15 K (kcal/mol): -1423.936520201