Molecule SMILES: CCC1CC11COC1
Rotational constants A, B, C (GHz): 4.91539, 1.14453, 1.06662
Dipole moment mu (Debye): 1.9416
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1187.4327
Zero-point vibrational energy (Hartree): 0.176555
Internal energy at 0 K (Hartree): -348.970041
Internal energy at 298.15 K (Hartree): -348.961579
Enthalpy at 298.15 K (Hartree): -348.960635
Free energy at 298.15 K (Hartree): -349.00332
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1866.702478038
Atomization energy at 298.15 K (kcal/mol): -1879.167944323
Atomization enthalpy at 298.15 K (kcal/mol): -1890.430475855
Atomization free energy at 298.15 K (kcal/mol): -1734.086608505