Molecule SMILES: OCC1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.50239, 1.19168, 1.06661
Dipole moment mu (Debye): 2.6782
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1201.4087
Zero-point vibrational energy (Hartree): 0.185026
Internal energy at 0 K (Hartree): -424.211864
Internal energy at 298.15 K (Hartree): -424.203959
Enthalpy at 298.15 K (Hartree): -424.203015
Free energy at 298.15 K (Hartree): -424.244306
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1977.9246832341
Atomization energy at 298.15 K (kcal/mol): -1991.6282247761
Atomization enthalpy at 298.15 K (kcal/mol): -2003.483124804
Atomization free energy at 298.15 K (kcal/mol): -1835.400446591