Molecule SMILES: C1CC1C1OCC11CO1
Rotational constants A, B, C (GHz): 3.13092, 1.25752, 1.07513
Dipole moment mu (Debye): 1.6887
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1175.6341
Zero-point vibrational energy (Hartree): 0.158603
Internal energy at 0 K (Hartree): -422.964514
Internal energy at 298.15 K (Hartree): -422.956218
Enthalpy at 298.15 K (Hartree): -422.955273
Free energy at 298.15 K (Hartree): -422.997991
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1823.0529519981
Atomization energy at 298.15 K (kcal/mol): -1834.734032033
Atomization enthalpy at 298.15 K (kcal/mol): -1845.402312542
Atomization free energy at 298.15 K (kcal/mol): -1694.549148942