Molecule SMILES: CC12C3CC(C13)C2=O
Rotational constants A, B, C (GHz): 3.0118, 2.6193, 1.71455
Dipole moment mu (Debye): 3.3713
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 789.7401
Zero-point vibrational energy (Hartree): 0.130753
Internal energy at 0 K (Hartree): -346.580327
Internal energy at 298.15 K (Hartree): -346.573498
Enthalpy at 298.15 K (Hartree): -346.572554
Free energy at 298.15 K (Hartree): -346.611089
Heat capacity at 298.15 K (cal/mol K): 26.454
Atomization energy at 0 K (kcal/mol): -1622.8386754401
Atomization energy at 298.15 K (kcal/mol): -1632.774652946
Atomization enthalpy at 298.15 K (kcal/mol): -1641.665200458
Atomization free energy at 298.15 K (kcal/mol): -1515.3852892981