Molecule SMILES: CC1CCOCCC1C
Rotational constants A, B, C (GHz): 2.20868, 1.39049, 0.99852
Dipole moment mu (Debye): 1.2599
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1318.3874
Zero-point vibrational energy (Hartree): 0.230704
Internal energy at 0 K (Hartree): -389.501069
Internal energy at 298.15 K (Hartree): -389.491681
Enthalpy at 298.15 K (Hartree): -389.490737
Free energy at 298.15 K (Hartree): -389.534642
Heat capacity at 298.15 K (cal/mol K): 37.239
Atomization energy at 0 K (kcal/mol): -2295.394036514
Atomization energy at 298.15 K (kcal/mol): -2311.7218206941
Atomization enthalpy at 298.15 K (kcal/mol): -2325.948704742
Atomization free energy at 298.15 K (kcal/mol): -2127.0936126781