Molecule SMILES: OC12C3CC1C1C3OC21
Rotational constants A, B, C (GHz): 2.7133, 2.18094, 1.73787
Dipole moment mu (Debye): 0.7823
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 837.2196
Zero-point vibrational energy (Hartree): 0.138012
Internal energy at 0 K (Hartree): -421.761615
Internal energy at 298.15 K (Hartree): -421.755412
Enthalpy at 298.15 K (Hartree): -421.754467
Free energy at 298.15 K (Hartree): -421.791743
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1696.0746233211
Atomization energy at 298.15 K (kcal/mol): -1707.291974205
Atomization enthalpy at 298.15 K (kcal/mol): -1716.774262704
Atomization free energy at 298.15 K (kcal/mol): -1578.8402543961