Molecule SMILES: CC1(CC1)C2=CCOC2
Rotational constants A, B, C (GHz): 3.32636, 1.10946, 0.98396
Dipole moment mu (Debye): 1.8352
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1296.6483
Zero-point vibrational energy (Hartree): 0.182305
Internal energy at 0 K (Hartree): -387.08274
Internal energy at 298.15 K (Hartree): -387.073714
Enthalpy at 298.15 K (Hartree): -387.07277
Free energy at 298.15 K (Hartree): -387.117214
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -2033.5740638811
Atomization energy at 298.15 K (kcal/mol): -2046.5747953431
Atomization enthalpy at 298.15 K (kcal/mol): -2058.429695371
Atomization free energy at 298.15 K (kcal/mol): -1892.5809491981