Molecule SMILES: CCC(C)C1OC1CC
Rotational constants A, B, C (GHz): 2.58248, 0.87495, 0.76723
Dipole moment mu (Debye): 1.7019
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1674.8847
Zero-point vibrational energy (Hartree): 0.226669
Internal energy at 0 K (Hartree): -389.487836
Internal energy at 298.15 K (Hartree): -389.47667
Enthalpy at 298.15 K (Hartree): -389.475726
Free energy at 298.15 K (Hartree): -389.524685
Heat capacity at 298.15 K (cal/mol K): 40.533
Atomization energy at 0 K (kcal/mol): -2287.0902099171
Atomization energy at 298.15 K (kcal/mol): -2302.3022830951
Atomization enthalpy at 298.15 K (kcal/mol): -2316.529167143
Atomization free energy at 298.15 K (kcal/mol): -2120.845505565