Molecule SMILES: C1OC23CC(COC2)C13
Rotational constants A, B, C (GHz): 2.85201, 1.7713, 1.56756
Dipole moment mu (Debye): 2.0582
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 932.9393
Zero-point vibrational energy (Hartree): 0.161524
Internal energy at 0 K (Hartree): -422.902951
Internal energy at 298.15 K (Hartree): -422.896159
Enthalpy at 298.15 K (Hartree): -422.895214
Free energy at 298.15 K (Hartree): -422.933731
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1784.421615431
Atomization energy at 298.15 K (kcal/mol): -1797.0464690021
Atomization enthalpy at 298.15 K (kcal/mol): -1807.714749511
Atomization free energy at 298.15 K (kcal/mol): -1654.2254206021