Molecule SMILES: CC1C(C)C11OCC1=O
Rotational constants A, B, C (GHz): 2.50373, 1.22589, 1.22245
Dipole moment mu (Debye): 1.6586
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1181.6662
Zero-point vibrational energy (Hartree): 0.156633
Internal energy at 0 K (Hartree): -423.014765
Internal energy at 298.15 K (Hartree): -423.005284
Enthalpy at 298.15 K (Hartree): -423.00434
Free energy at 298.15 K (Hartree): -423.049273
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1854.5859067571
Atomization energy at 298.15 K (kcal/mol): -1865.5233886271
Atomization enthalpy at 298.15 K (kcal/mol): -1876.1922966451
Atomization free energy at 298.15 K (kcal/mol): -1726.7290654801