Molecule SMILES: CC12CC3OC(C13)C2=O
Rotational constants A, B, C (GHz): 2.56379, 1.98162, 1.41263
Dipole moment mu (Debye): 3.4081
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 941.9139
Zero-point vibrational energy (Hartree): 0.135764
Internal energy at 0 K (Hartree): -421.792211
Internal energy at 298.15 K (Hartree): -421.784796
Enthalpy at 298.15 K (Hartree): -421.783852
Free energy at 298.15 K (Hartree): -421.823915
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1715.2738886851
Atomization energy at 298.15 K (kcal/mol): -1725.730698661
Atomization enthalpy at 298.15 K (kcal/mol): -1735.2136146691
Atomization free energy at 298.15 K (kcal/mol): -1599.028473944