Molecule SMILES: CC1COC11CCC1
Rotational constants A, B, C (GHz): 3.19137, 1.85049, 1.48264
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 947.7923
Zero-point vibrational energy (Hartree): 0.177119
Internal energy at 0 K (Hartree): -348.983979
Internal energy at 298.15 K (Hartree): -348.975975
Enthalpy at 298.15 K (Hartree): -348.975031
Free energy at 298.15 K (Hartree): -349.016823
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1875.44869848
Atomization energy at 298.15 K (kcal/mol): -1888.201563887
Atomization enthalpy at 298.15 K (kcal/mol): -1899.464095419
Atomization free energy at 298.15 K (kcal/mol): -1742.559862532