Molecule SMILES: OC12CC3OCC1CC23
Rotational constants A, B, C (GHz): 2.75269, 1.84818, 1.62573
Dipole moment mu (Debye): 1.5111
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 913.4679
Zero-point vibrational energy (Hartree): 0.161295
Internal energy at 0 K (Hartree): -422.994598
Internal energy at 298.15 K (Hartree): -422.987616
Enthalpy at 298.15 K (Hartree): -422.986672
Free energy at 298.15 K (Hartree): -423.025364
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1841.9309327541
Atomization energy at 298.15 K (kcal/mol): -1854.436559615
Atomization enthalpy at 298.15 K (kcal/mol): -1865.105467633
Atomization free energy at 298.15 K (kcal/mol): -1711.725952799