Molecule SMILES: C1C2OCC3OC2C13
Rotational constants A, B, C (GHz): 3.12456, 3.02368, 2.38774
Dipole moment mu (Debye): 2.2208
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 667.8612
Zero-point vibrational energy (Hartree): 0.133496
Internal energy at 0 K (Hartree): -383.693531
Internal energy at 298.15 K (Hartree): -383.688145
Enthalpy at 298.15 K (Hartree): -383.687201
Free energy at 298.15 K (Hartree): -383.722652
Heat capacity at 298.15 K (cal/mol K): 22.862
Atomization energy at 0 K (kcal/mol): -1557.1993515131
Atomization energy at 298.15 K (kcal/mol): -1568.040196997
Atomization enthalpy at 298.15 K (kcal/mol): -1576.930744509
Atomization free energy at 298.15 K (kcal/mol): -1448.46019943