Molecule SMILES: CC1CCC11OCC1C
Rotational constants A, B, C (GHz): 2.25459, 1.38919, 1.30039
Dipole moment mu (Debye): 1.6534
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1186.813
Zero-point vibrational energy (Hartree): 0.204922
Internal energy at 0 K (Hartree): -388.274996
Internal energy at 298.15 K (Hartree): -388.265461
Enthalpy at 298.15 K (Hartree): -388.264517
Free energy at 298.15 K (Hartree): -388.30938
Heat capacity at 298.15 K (cal/mol K): 36.095
Atomization energy at 0 K (kcal/mol): -2153.873814271
Atomization energy at 298.15 K (kcal/mol): -2168.3322491401
Atomization enthalpy at 298.15 K (kcal/mol): -2181.373141178
Atomization free energy at 298.15 K (kcal/mol): -1999.453262006