Molecule SMILES: CC1C2C3OCC1C23C
Rotational constants A, B, C (GHz): 2.63648, 1.6535, 1.42208
Dipole moment mu (Debye): 1.6843
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1045.917
Zero-point vibrational energy (Hartree): 0.183532
Internal energy at 0 K (Hartree): -387.069907
Internal energy at 298.15 K (Hartree): -387.061802
Enthalpy at 298.15 K (Hartree): -387.060858
Free energy at 298.15 K (Hartree): -387.10195
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -2025.5212408841
Atomization energy at 298.15 K (kcal/mol): -2039.0999081351
Atomization enthalpy at 298.15 K (kcal/mol): -2050.954808163
Atomization free energy at 298.15 K (kcal/mol): -1883.002651822