Molecule SMILES: C1C2C3OC1CCOC23
Rotational constants A, B, C (GHz): 2.45691, 2.15603, 1.68071
Dipole moment mu (Debye): 0.732
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 893.8466
Zero-point vibrational energy (Hartree): 0.163181
Internal energy at 0 K (Hartree): -423.013769
Internal energy at 298.15 K (Hartree): -423.007193
Enthalpy at 298.15 K (Hartree): -423.006249
Free energy at 298.15 K (Hartree): -423.044397
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1853.9609077931
Atomization energy at 298.15 K (kcal/mol): -1866.721303308
Atomization enthalpy at 298.15 K (kcal/mol): -1877.390211326
Atomization free energy at 298.15 K (kcal/mol): -1723.669331596