Molecule SMILES: C1OC2CCCC12
Rotational constants A, B, C (GHz): 4.82683, 2.73634, 2.05068
Dipole moment mu (Debye): 1.8008
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 675.8271
Zero-point vibrational energy (Hartree): 0.151257
Internal energy at 0 K (Hartree): -309.714008
Internal energy at 298.15 K (Hartree): -309.708041
Enthalpy at 298.15 K (Hartree): -309.707097
Free energy at 298.15 K (Hartree): -309.74393
Heat capacity at 298.15 K (cal/mol K): 23.111
Atomization energy at 0 K (kcal/mol): -1610.230137103
Atomization energy at 298.15 K (kcal/mol): -1621.594952602
Atomization enthalpy at 298.15 K (kcal/mol): -1631.079123628
Atomization free energy at 298.15 K (kcal/mol): -1498.005800034