Molecule SMILES: CC1C2C3OC3(C)C12
Rotational constants A, B, C (GHz): 3.41574, 2.04315, 1.62669
Dipole moment mu (Debye): 2.0159
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 860.5724
Zero-point vibrational energy (Hartree): 0.15308
Internal energy at 0 K (Hartree): -347.754309
Internal energy at 298.15 K (Hartree): -347.746809
Enthalpy at 298.15 K (Hartree): -347.745865
Free energy at 298.15 K (Hartree): -347.785555
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1731.671326364
Atomization energy at 298.15 K (kcal/mol): -1742.963350819
Atomization enthalpy at 298.15 K (kcal/mol): -1753.039890341
Atomization free energy at 298.15 K (kcal/mol): -1611.150692806