Molecule SMILES: CC1CC1C1C2COC12
Rotational constants A, B, C (GHz): 3.3986, 1.07946, 0.99332
Dipole moment mu (Debye): 1.6128
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1296.2805
Zero-point vibrational energy (Hartree): 0.182609
Internal energy at 0 K (Hartree): -387.027728
Internal energy at 298.15 K (Hartree): -387.019175
Enthalpy at 298.15 K (Hartree): -387.018231
Free energy at 298.15 K (Hartree): -387.06154
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1999.0535387731
Atomization energy at 298.15 K (kcal/mol): -2012.3510819921
Atomization enthalpy at 298.15 K (kcal/mol): -2024.20598202
Atomization free energy at 298.15 K (kcal/mol): -1857.6450131321