Molecule SMILES: C1CC11CC2OCC12
Rotational constants A, B, C (GHz): 4.35582, 1.76663, 1.55096
Dipole moment mu (Debye): 1.7187
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 874.0302
Zero-point vibrational energy (Hartree): 0.154702
Internal energy at 0 K (Hartree): -347.751229
Internal energy at 298.15 K (Hartree): -347.744395
Enthalpy at 298.15 K (Hartree): -347.743451
Free energy at 298.15 K (Hartree): -347.782251
Heat capacity at 298.15 K (cal/mol K): 27.028
Atomization energy at 0 K (kcal/mol): -1729.7385986441
Atomization energy at 298.15 K (kcal/mol): -1741.4485440931
Atomization enthalpy at 298.15 K (kcal/mol): -1751.525083615
Atomization free energy at 298.15 K (kcal/mol): -1609.07740307