Molecule SMILES: CC12CC(C1)OC2C=O
Rotational constants A, B, C (GHz): 2.50194, 1.694, 1.30767
Dipole moment mu (Debye): 3.5512
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1032.426
Zero-point vibrational energy (Hartree): 0.158747
Internal energy at 0 K (Hartree): -423.014163
Internal energy at 298.15 K (Hartree): -423.006099
Enthalpy at 298.15 K (Hartree): -423.005155
Free energy at 298.15 K (Hartree): -423.046714
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1854.2081463391
Atomization energy at 298.15 K (kcal/mol): -1866.0348084621
Atomization enthalpy at 298.15 K (kcal/mol): -1876.70371648
Atomization free energy at 298.15 K (kcal/mol): -1725.1232699491