Molecule SMILES: CCOC1CCC2CC12
Rotational constants A, B, C (GHz): 3.79416, 0.93886, 0.83323
Dipole moment mu (Debye): 1.0176
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1492.4238
Zero-point vibrational energy (Hartree): 0.206797
Internal energy at 0 K (Hartree): -388.290068
Internal energy at 298.15 K (Hartree): -388.280976
Enthalpy at 298.15 K (Hartree): -388.280032
Free energy at 298.15 K (Hartree): -388.324448
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -2163.3316299191
Atomization energy at 298.15 K (kcal/mol): -2178.068051275
Atomization enthalpy at 298.15 K (kcal/mol): -2191.108943313
Atomization free energy at 298.15 K (kcal/mol): -2008.908567618