Molecule SMILES: CC1C2CC1C1OCC21
Rotational constants A, B, C (GHz): 3.05738, 1.51687, 1.41576
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1037.1621
Zero-point vibrational energy (Hartree): 0.185604
Internal energy at 0 K (Hartree): -387.05784
Internal energy at 298.15 K (Hartree): -387.050658
Enthalpy at 298.15 K (Hartree): -387.049714
Free energy at 298.15 K (Hartree): -387.089017
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -2017.9490897811
Atomization energy at 298.15 K (kcal/mol): -2032.1069478391
Atomization enthalpy at 298.15 K (kcal/mol): -2043.961847867
Atomization free energy at 298.15 K (kcal/mol): -1874.8870779251