Molecule SMILES: CC1OCCCCC1O
Rotational constants A, B, C (GHz): 2.16442, 1.52696, 1.16861
Dipole moment mu (Debye): 2.2062
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1193.7792
Zero-point vibrational energy (Hartree): 0.207451
Internal energy at 0 K (Hartree): -425.437149
Internal energy at 298.15 K (Hartree): -425.428113
Enthalpy at 298.15 K (Hartree): -425.427169
Free energy at 298.15 K (Hartree): -425.470476
Heat capacity at 298.15 K (cal/mol K): 35.667
Atomization energy at 0 K (kcal/mol): -2118.950428385
Atomization energy at 298.15 K (kcal/mol): -2133.7213627361
Atomization enthalpy at 298.15 K (kcal/mol): -2146.762254774
Atomization free energy at 298.15 K (kcal/mol): -1963.610575435