Molecule SMILES: OCC1CC11CCC1
Rotational constants A, B, C (GHz): 3.11368, 1.61239, 1.29772
Dipole moment mu (Debye): 1.2528
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1028.0799
Zero-point vibrational energy (Hartree): 0.177003
Internal energy at 0 K (Hartree): -348.973339
Internal energy at 298.15 K (Hartree): -348.964918
Enthalpy at 298.15 K (Hartree): -348.963974
Free energy at 298.15 K (Hartree): -349.006562
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1868.77200272
Atomization energy at 298.15 K (kcal/mol): -1881.263196874
Atomization enthalpy at 298.15 K (kcal/mol): -1892.525728406
Atomization free energy at 298.15 K (kcal/mol): -1736.120992683