Molecule SMILES: CC1OCC11CCO1
Rotational constants A, B, C (GHz): 3.47131, 1.78426, 1.47334
Dipole moment mu (Debye): 2.3469
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 918.0321
Zero-point vibrational energy (Hartree): 0.153247
Internal energy at 0 K (Hartree): -384.905903
Internal energy at 298.15 K (Hartree): -384.898104
Enthalpy at 298.15 K (Hartree): -384.89716
Free energy at 298.15 K (Hartree): -384.938378
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1690.1220729471
Atomization energy at 298.15 K (kcal/mol): -1701.225844702
Atomization enthalpy at 298.15 K (kcal/mol): -1711.302384224
Atomization free energy at 298.15 K (kcal/mol): -1570.116624278