Molecule SMILES: CCC1CC1OC(C)C
Rotational constants A, B, C (GHz): 2.72374, 0.89255, 0.78229
Dipole moment mu (Debye): 1.071
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1643.9254
Zero-point vibrational energy (Hartree): 0.226231
Internal energy at 0 K (Hartree): -389.482224
Internal energy at 298.15 K (Hartree): -389.471182
Enthalpy at 298.15 K (Hartree): -389.470238
Free energy at 298.15 K (Hartree): -389.518781
Heat capacity at 298.15 K (cal/mol K): 40.667
Atomization energy at 0 K (kcal/mol): -2283.568629409
Atomization energy at 298.15 K (kcal/mol): -2298.8585137031
Atomization enthalpy at 298.15 K (kcal/mol): -2313.085397751
Atomization free energy at 298.15 K (kcal/mol): -2117.140692429