Molecule SMILES: OC1C2CCCCC1O2
Rotational constants A, B, C (GHz): 2.06102, 1.77301, 1.63933
Dipole moment mu (Debye): 2.0759
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1007.9044
Zero-point vibrational energy (Hartree): 0.185376
Internal energy at 0 K (Hartree): -424.223465
Internal energy at 298.15 K (Hartree): -424.215569
Enthalpy at 298.15 K (Hartree): -424.214625
Free energy at 298.15 K (Hartree): -424.255291
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1985.204415143
Atomization energy at 298.15 K (kcal/mol): -1998.9136042661
Atomization enthalpy at 298.15 K (kcal/mol): -2010.768504294
Atomization free energy at 298.15 K (kcal/mol): -1842.293632956