Molecule SMILES: CC12CC(C1)OCC2
Rotational constants A, B, C (GHz): 3.4794, 2.06883, 1.68401
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 861.5729
Zero-point vibrational energy (Hartree): 0.179172
Internal energy at 0 K (Hartree): -348.999305
Internal energy at 298.15 K (Hartree): -348.992246
Enthalpy at 298.15 K (Hartree): -348.991302
Free energy at 298.15 K (Hartree): -349.029902
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1885.065901414
Atomization energy at 298.15 K (kcal/mol): -1898.4117628261
Atomization enthalpy at 298.15 K (kcal/mol): -1909.674294358
Atomization free energy at 298.15 K (kcal/mol): -1750.7670527431