Molecule SMILES: OCCC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.3786, 0.72079, 0.64173
Dipole moment mu (Debye): 1.3225
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1810.3994
Zero-point vibrational energy (Hartree): 0.205095
Internal energy at 0 K (Hartree): -388.256587
Internal energy at 298.15 K (Hartree): -388.246496
Enthalpy at 298.15 K (Hartree): -388.245552
Free energy at 298.15 K (Hartree): -388.292792
Heat capacity at 298.15 K (cal/mol K): 37.098
Atomization energy at 0 K (kcal/mol): -2142.3220010901
Atomization energy at 298.15 K (kcal/mol): -2156.431540955
Atomization enthalpy at 298.15 K (kcal/mol): -2169.472432993
Atomization free energy at 298.15 K (kcal/mol): -1989.044142714