Molecule SMILES: CC12C3OC(C)(C13)C2=O
Rotational constants A, B, C (GHz): 2.72811, 1.7572, 1.28791
Dipole moment mu (Debye): 3.256
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1012.3824
Zero-point vibrational energy (Hartree): 0.133548
Internal energy at 0 K (Hartree): -421.788583
Internal energy at 298.15 K (Hartree): -421.780204
Enthalpy at 298.15 K (Hartree): -421.77926
Free energy at 298.15 K (Hartree): -421.821231
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1712.9972860331
Atomization energy at 298.15 K (kcal/mol): -1722.8491773331
Atomization enthalpy at 298.15 K (kcal/mol): -1732.332093341
Atomization free energy at 298.15 K (kcal/mol): -1597.344239788