Molecule SMILES: OC1C2CCCC(O)C12
Rotational constants A, B, C (GHz): 2.0455, 1.81922, 1.29945
Dipole moment mu (Debye): 3.0279
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1074.2424
Zero-point vibrational energy (Hartree): 0.184831
Internal energy at 0 K (Hartree): -424.222621
Internal energy at 298.15 K (Hartree): -424.214241
Enthalpy at 298.15 K (Hartree): -424.213297
Free energy at 298.15 K (Hartree): -424.255111
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1984.6747975471
Atomization energy at 298.15 K (kcal/mol): -1998.0802723141
Atomization enthalpy at 298.15 K (kcal/mol): -2009.935172342
Atomization free energy at 298.15 K (kcal/mol): -1842.180681336