Molecule SMILES: OCC1(O)CCC2CC12
Rotational constants A, B, C (GHz): 2.94832, 1.27702, 1.18366
Dipole moment mu (Debye): 2.0744
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1152.8238
Zero-point vibrational energy (Hartree): 0.183331
Internal energy at 0 K (Hartree): -424.224043
Internal energy at 298.15 K (Hartree): -424.215365
Enthalpy at 298.15 K (Hartree): -424.214421
Free energy at 298.15 K (Hartree): -424.256881
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -1985.5671153451
Atomization energy at 298.15 K (kcal/mol): -1998.78559243
Atomization enthalpy at 298.15 K (kcal/mol): -2010.640492458
Atomization free energy at 298.15 K (kcal/mol): -1843.2913722661