Molecule SMILES: C1C2C3OC1COC23
Rotational constants A, B, C (GHz): 3.126, 2.87803, 2.42631
Dipole moment mu (Debye): 1.301
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 672.4353
Zero-point vibrational energy (Hartree): 0.133976
Internal energy at 0 K (Hartree): -383.723893
Internal energy at 298.15 K (Hartree): -383.718336
Enthalpy at 298.15 K (Hartree): -383.717392
Free energy at 298.15 K (Hartree): -383.75331
Heat capacity at 298.15 K (cal/mol K): 23.041
Atomization energy at 0 K (kcal/mol): -1576.251779771
Atomization energy at 298.15 K (kcal/mol): -1586.985321216
Atomization enthalpy at 298.15 K (kcal/mol): -1595.875868728
Atomization free energy at 298.15 K (kcal/mol): -1467.698370352