Molecule SMILES: CCCCC1(COC1)C
Rotational constants A, B, C (GHz): 3.38691, 0.71272, 0.67716
Dipole moment mu (Debye): 1.9761
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1827.4664
Zero-point vibrational energy (Hartree): 0.227526
Internal energy at 0 K (Hartree): -389.481867
Internal energy at 298.15 K (Hartree): -389.471053
Enthalpy at 298.15 K (Hartree): -389.470109
Free energy at 298.15 K (Hartree): -389.519129
Heat capacity at 298.15 K (cal/mol K): 38.995
Atomization energy at 0 K (kcal/mol): -2283.3446086961
Atomization energy at 298.15 K (kcal/mol): -2298.7775650421
Atomization enthalpy at 298.15 K (kcal/mol): -2313.00444909
Atomization free energy at 298.15 K (kcal/mol): -2117.3590655611