Molecule SMILES: CCC1OC11CCC1O
Rotational constants A, B, C (GHz): 3.06491, 1.01909, 0.90925
Dipole moment mu (Debye): 1.9152
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1400.9126
Zero-point vibrational energy (Hartree): 0.180679
Internal energy at 0 K (Hartree): -424.200981
Internal energy at 298.15 K (Hartree): -424.191308
Enthalpy at 298.15 K (Hartree): -424.190364
Free energy at 298.15 K (Hartree): -424.235695
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1971.0955027871
Atomization energy at 298.15 K (kcal/mol): -1983.689608417
Atomization enthalpy at 298.15 K (kcal/mol): -1995.544508445
Atomization free energy at 298.15 K (kcal/mol): -1829.9969665921