Molecule SMILES: CC(=O)C12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 3.77978, 1.06681, 0.9716
Dipole moment mu (Debye): 2.902
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1309.7812
Zero-point vibrational energy (Hartree): 0.180887
Internal energy at 0 K (Hartree): -387.073179
Internal energy at 298.15 K (Hartree): -387.063826
Enthalpy at 298.15 K (Hartree): -387.062882
Free energy at 298.15 K (Hartree): -387.108245
Heat capacity at 298.15 K (cal/mol K): 34.956
Atomization energy at 0 K (kcal/mol): -2027.574450332
Atomization energy at 298.15 K (kcal/mol): -2040.369986351
Atomization enthalpy at 298.15 K (kcal/mol): -2052.224886379
Atomization free energy at 298.15 K (kcal/mol): -1886.952820977