Molecule SMILES: CC1OC2CCCC12
Rotational constants A, B, C (GHz): 3.25392, 2.02791, 1.68048
Dipole moment mu (Debye): 1.6034
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 879.3338
Zero-point vibrational energy (Hartree): 0.179259
Internal energy at 0 K (Hartree): -349.013868
Internal energy at 298.15 K (Hartree): -349.006631
Enthalpy at 298.15 K (Hartree): -349.005686
Free energy at 298.15 K (Hartree): -349.045026
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1894.204314981
Atomization energy at 298.15 K (kcal/mol): -1907.438479791
Atomization enthalpy at 298.15 K (kcal/mol): -1918.700383814
Atomization free energy at 298.15 K (kcal/mol): -1760.257498859