Molecule SMILES: C1CC11COC2CC2O1
Rotational constants A, B, C (GHz): 3.33714, 1.492, 1.2543
Dipole moment mu (Debye): 0.4582
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1047.9904
Zero-point vibrational energy (Hartree): 0.159855
Internal energy at 0 K (Hartree): -422.980067
Internal energy at 298.15 K (Hartree): -422.972499
Enthalpy at 298.15 K (Hartree): -422.971554
Free energy at 298.15 K (Hartree): -423.011939
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1832.8125994751
Atomization energy at 298.15 K (kcal/mol): -1844.9505060621
Atomization enthalpy at 298.15 K (kcal/mol): -1855.6187865711
Atomization free energy at 298.15 K (kcal/mol): -1703.301644474