Molecule SMILES: C1C23CCC12OCC3
Rotational constants A, B, C (GHz): 3.65666, 2.21781, 1.98484
Dipole moment mu (Debye): 1.3166
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 775.362
Zero-point vibrational energy (Hartree): 0.155886
Internal energy at 0 K (Hartree): -347.762067
Internal energy at 298.15 K (Hartree): -347.755612
Enthalpy at 298.15 K (Hartree): -347.754668
Free energy at 298.15 K (Hartree): -347.792218
Heat capacity at 298.15 K (cal/mol K): 26.506
Atomization energy at 0 K (kcal/mol): -1736.5395411861
Atomization energy at 298.15 K (kcal/mol): -1748.4873125461
Atomization enthalpy at 298.15 K (kcal/mol): -1758.563852068
Atomization free energy at 298.15 K (kcal/mol): -1615.3317852731