Molecule SMILES: C1C2OC1C21CCCC1
Rotational constants A, B, C (GHz): 3.60735, 1.34766, 1.1406
Dipole moment mu (Debye): 1.935
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1133.4778
Zero-point vibrational energy (Hartree): 0.184395
Internal energy at 0 K (Hartree): -387.033838
Internal energy at 298.15 K (Hartree): -387.026324
Enthalpy at 298.15 K (Hartree): -387.02538
Free energy at 298.15 K (Hartree): -387.066155
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -2002.8876187631
Atomization energy at 298.15 K (kcal/mol): -2016.837143833
Atomization enthalpy at 298.15 K (kcal/mol): -2028.692043861
Atomization free energy at 298.15 K (kcal/mol): -1860.540967167