Molecule SMILES: CC1C2COC12CCO
Rotational constants A, B, C (GHz): 2.98902, 0.97884, 0.87696
Dipole moment mu (Debye): 1.8823
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1418.4338
Zero-point vibrational energy (Hartree): 0.181314
Internal energy at 0 K (Hartree): -424.181466
Internal energy at 298.15 K (Hartree): -424.171853
Enthalpy at 298.15 K (Hartree): -424.170908
Free energy at 298.15 K (Hartree): -424.21633
Heat capacity at 298.15 K (cal/mol K): 35.406
Atomization energy at 0 K (kcal/mol): -1958.8496646521
Atomization energy at 298.15 K (kcal/mol): -1971.481420822
Atomization enthalpy at 298.15 K (kcal/mol): -1983.335693341
Atomization free energy at 298.15 K (kcal/mol): -1817.8452548071