Molecule SMILES: C1CC1C12OC3CC1C23
Rotational constants A, B, C (GHz): 4.23907, 1.25595, 1.21514
Dipole moment mu (Debye): 1.5374
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1101.0855
Zero-point vibrational energy (Hartree): 0.160017
Internal energy at 0 K (Hartree): -385.807894
Internal energy at 298.15 K (Hartree): -385.800589
Enthalpy at 298.15 K (Hartree): -385.799645
Free energy at 298.15 K (Hartree): -385.8399
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1861.448345181
Atomization energy at 298.15 K (kcal/mol): -1873.7519141441
Atomization enthalpy at 298.15 K (kcal/mol): -1884.420822162
Atomization free energy at 298.15 K (kcal/mol): -1732.277500058