Molecule SMILES: CC1OC(C)C2CC1C2
Rotational constants A, B, C (GHz): 2.28498, 1.70912, 1.22875
Dipole moment mu (Debye): 1.107
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1141.2913
Zero-point vibrational energy (Hartree): 0.207179
Internal energy at 0 K (Hartree): -388.29581
Internal energy at 298.15 K (Hartree): -388.287375
Enthalpy at 298.15 K (Hartree): -388.28643
Free energy at 298.15 K (Hartree): -388.328282
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -2166.9347865971
Atomization energy at 298.15 K (kcal/mol): -2182.083481366
Atomization enthalpy at 298.15 K (kcal/mol): -2195.123745895
Atomization free energy at 298.15 K (kcal/mol): -2011.314437124