Molecule SMILES: CC12CC1CCOCC2
Rotational constants A, B, C (GHz): 2.41903, 1.51652, 1.15
Dipole moment mu (Debye): 1.1848
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1177.1487
Zero-point vibrational energy (Hartree): 0.207611
Internal energy at 0 K (Hartree): -388.288964
Internal energy at 298.15 K (Hartree): -388.280431
Enthalpy at 298.15 K (Hartree): -388.279486
Free energy at 298.15 K (Hartree): -388.321449
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -2162.6388599831
Atomization energy at 298.15 K (kcal/mol): -2177.7260588701
Atomization enthalpy at 298.15 K (kcal/mol): -2190.766323399
Atomization free energy at 298.15 K (kcal/mol): -2007.026668127