Molecule SMILES: C1C2CCCCOCC12
Rotational constants A, B, C (GHz): 2.28048, 1.67518, 1.1611
Dipole moment mu (Debye): 1.1864
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1154.9886
Zero-point vibrational energy (Hartree): 0.208981
Internal energy at 0 K (Hartree): -388.280489
Internal energy at 298.15 K (Hartree): -388.272305
Enthalpy at 298.15 K (Hartree): -388.271361
Free energy at 298.15 K (Hartree): -388.312909
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -2157.3207212081
Atomization energy at 298.15 K (kcal/mol): -2172.6269207361
Atomization enthalpy at 298.15 K (kcal/mol): -2185.667812774
Atomization free energy at 298.15 K (kcal/mol): -2001.6677412671