Molecule SMILES: C1C23COC12CCOC3
Rotational constants A, B, C (GHz): 2.82937, 1.72886, 1.45289
Dipole moment mu (Debye): 0.723
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 966.1609
Zero-point vibrational energy (Hartree): 0.161444
Internal energy at 0 K (Hartree): -422.981195
Internal energy at 298.15 K (Hartree): -422.974064
Enthalpy at 298.15 K (Hartree): -422.973119
Free energy at 298.15 K (Hartree): -423.012467
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1833.5204296271
Atomization energy at 298.15 K (kcal/mol): -1845.932557647
Atomization enthalpy at 298.15 K (kcal/mol): -1856.600838156
Atomization free energy at 298.15 K (kcal/mol): -1703.632969226