Molecule SMILES: C1CC23OCC2OCC13
Rotational constants A, B, C (GHz): 2.46884, 2.04084, 1.42991
Dipole moment mu (Debye): 0.8563
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 959.0956
Zero-point vibrational energy (Hartree): 0.161558
Internal energy at 0 K (Hartree): -423.003147
Internal energy at 298.15 K (Hartree): -422.996107
Enthalpy at 298.15 K (Hartree): -422.995163
Free energy at 298.15 K (Hartree): -423.034432
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1847.2955071951
Atomization energy at 298.15 K (kcal/mol): -1859.764738534
Atomization enthalpy at 298.15 K (kcal/mol): -1870.433646552
Atomization free energy at 298.15 K (kcal/mol): -1717.416204411