Molecule SMILES: COC12C3OC1COC23
Rotational constants A, B, C (GHz): 2.87697, 1.58418, 1.40922
Dipole moment mu (Debye): 2.2886
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 981.2306
Zero-point vibrational energy (Hartree): 0.135514
Internal energy at 0 K (Hartree): -458.887753
Internal energy at 298.15 K (Hartree): -458.880169
Enthalpy at 298.15 K (Hartree): -458.879225
Free energy at 298.15 K (Hartree): -458.920115
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1638.5515008001
Atomization energy at 298.15 K (kcal/mol): -1648.9016342461
Atomization enthalpy at 298.15 K (kcal/mol): -1658.3845502541
Atomization free energy at 298.15 K (kcal/mol): -1522.4629633091