Molecule SMILES: CCOC1CCC1C
Rotational constants A, B, C (GHz): 3.91651, 1.18683, 1.00779
Dipole moment mu (Debye): 0.901
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1265.8097
Zero-point vibrational energy (Hartree): 0.199222
Internal energy at 0 K (Hartree): -350.196533
Internal energy at 298.15 K (Hartree): -350.187168
Enthalpy at 298.15 K (Hartree): -350.186224
Free energy at 298.15 K (Hartree): -350.23091
Heat capacity at 298.15 K (cal/mol K): 34.059
Atomization energy at 0 K (kcal/mol): -2008.485626552
Atomization energy at 298.15 K (kcal/mol): -2022.161557698
Atomization enthalpy at 298.15 K (kcal/mol): -2034.61008124
Atomization free energy at 298.15 K (kcal/mol): -1863.187800129