Molecule SMILES: OC12CC3(C1)OCOC23
Rotational constants A, B, C (GHz): 3.52661, 1.53501, 1.31476
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 973.9854
Zero-point vibrational energy (Hartree): 0.136193
Internal energy at 0 K (Hartree): -458.871561
Internal energy at 298.15 K (Hartree): -458.864246
Enthalpy at 298.15 K (Hartree): -458.863301
Free energy at 298.15 K (Hartree): -458.903347
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1628.3908750721
Atomization energy at 298.15 K (kcal/mol): -1638.909808439
Atomization enthalpy at 298.15 K (kcal/mol): -1648.392096938
Atomization free energy at 298.15 K (kcal/mol): -1511.940892397