Molecule SMILES: CC1(C)C2CC1OC2
Rotational constants A, B, C (GHz): 3.2039, 2.2138, 1.80604
Dipole moment mu (Debye): 1.6046
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 841.2512
Zero-point vibrational energy (Hartree): 0.178131
Internal energy at 0 K (Hartree): -348.984548
Internal energy at 298.15 K (Hartree): -348.977143
Enthalpy at 298.15 K (Hartree): -348.976199
Free energy at 298.15 K (Hartree): -349.01552
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1875.8057511011
Atomization energy at 298.15 K (kcal/mol): -1888.9344943991
Atomization enthalpy at 298.15 K (kcal/mol): -1900.197025931
Atomization free energy at 298.15 K (kcal/mol): -1741.742218305