Molecule SMILES: CC1C2(C)OC(=O)C12O
Rotational constants A, B, C (GHz): 1.89995, 1.5806, 1.49693
Dipole moment mu (Debye): 4.2513
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1054.3365
Zero-point vibrational energy (Hartree): 0.133206
Internal energy at 0 K (Hartree): -458.9646
Internal energy at 298.15 K (Hartree): -458.955483
Enthalpy at 298.15 K (Hartree): -458.954539
Free energy at 298.15 K (Hartree): -458.997989
Heat capacity at 298.15 K (cal/mol K): 33.549
Atomization energy at 0 K (kcal/mol): -1686.7736849231
Atomization energy at 298.15 K (kcal/mol): -1696.161847072
Atomization enthalpy at 298.15 K (kcal/mol): -1705.6447630801
Atomization free energy at 298.15 K (kcal/mol): -1571.329599175