Molecule SMILES: CCCOCC1CCC1
Rotational constants A, B, C (GHz): 6.06446, 0.53714, 0.51303
Dipole moment mu (Debye): 0.7649
Isotropic polarizability alpha (Bohr^3): 91.37
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 2268.8744
Zero-point vibrational energy (Hartree): 0.228062
Internal energy at 0 K (Hartree): -389.479951
Internal energy at 298.15 K (Hartree): -389.469261
Enthalpy at 298.15 K (Hartree): -389.468317
Free energy at 298.15 K (Hartree): -389.517238
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -2282.1423014521
Atomization energy at 298.15 K (kcal/mol): -2297.653068914
Atomization enthalpy at 298.15 K (kcal/mol): -2311.879952962
Atomization free energy at 298.15 K (kcal/mol): -2116.172446042