Molecule SMILES: CCC12OC1C1(C)OC21
Rotational constants A, B, C (GHz): 3.81095, 1.1167, 1.07297
Dipole moment mu (Debye): 3.2706
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1234.5812
Zero-point vibrational energy (Hartree): 0.156015
Internal energy at 0 K (Hartree): -422.945434
Internal energy at 298.15 K (Hartree): -422.936536
Enthalpy at 298.15 K (Hartree): -422.935592
Free energy at 298.15 K (Hartree): -422.97897
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1811.080080278
Atomization energy at 298.15 K (kcal/mol): -1822.383399895
Atomization enthalpy at 298.15 K (kcal/mol): -1833.052307913
Atomization free energy at 298.15 K (kcal/mol): -1682.613300253