Molecule SMILES: OC1C2CCCCC12O
Rotational constants A, B, C (GHz): 2.0948, 1.58611, 1.38256
Dipole moment mu (Debye): 1.0543
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1088.583
Zero-point vibrational energy (Hartree): 0.183779
Internal energy at 0 K (Hartree): -424.22245
Internal energy at 298.15 K (Hartree): -424.213868
Enthalpy at 298.15 K (Hartree): -424.212924
Free energy at 298.15 K (Hartree): -424.254927
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1984.5674935081
Atomization energy at 298.15 K (kcal/mol): -1997.8462114571
Atomization enthalpy at 298.15 K (kcal/mol): -2009.701111485
Atomization free energy at 298.15 K (kcal/mol): -1842.06521968