Molecule SMILES: CC1(C=O)C2CC1C2=O
Rotational constants A, B, C (GHz): 2.71717, 1.541, 1.12737
Dipole moment mu (Debye): 3.3228
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1073.7593
Zero-point vibrational energy (Hartree): 0.134215
Internal energy at 0 K (Hartree): -421.797533
Internal energy at 298.15 K (Hartree): -421.789251
Enthalpy at 298.15 K (Hartree): -421.788307
Free energy at 298.15 K (Hartree): -421.830488
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -1718.6134915831
Atomization energy at 298.15 K (kcal/mol): -1728.526251256
Atomization enthalpy at 298.15 K (kcal/mol): -1738.009167264
Atomization free energy at 298.15 K (kcal/mol): -1603.153090601