Molecule SMILES: CCCOC1CC1C
Rotational constants A, B, C (GHz): 5.06888, 0.86725, 0.80514
Dipole moment mu (Debye): 0.8631
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1527.908
Zero-point vibrational energy (Hartree): 0.198452
Internal energy at 0 K (Hartree): -350.191045
Internal energy at 298.15 K (Hartree): -350.181244
Enthalpy at 298.15 K (Hartree): -350.1803
Free energy at 298.15 K (Hartree): -350.226299
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -2005.04185716
Atomization energy at 298.15 K (kcal/mol): -2018.444194382
Atomization enthalpy at 298.15 K (kcal/mol): -2030.892717924
Atomization free energy at 298.15 K (kcal/mol): -1860.29435613