Molecule SMILES: CC1(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 4.00717, 1.8421, 1.47115
Dipole moment mu (Debye): 2.9103
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 858.6237
Zero-point vibrational energy (Hartree): 0.128987
Internal energy at 0 K (Hartree): -383.673563
Internal energy at 298.15 K (Hartree): -383.666217
Enthalpy at 298.15 K (Hartree): -383.665273
Free energy at 298.15 K (Hartree): -383.705173
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1544.6692518011
Atomization energy at 298.15 K (kcal/mol): -1554.280179645
Atomization enthalpy at 298.15 K (kcal/mol): -1563.170727157
Atomization free energy at 298.15 K (kcal/mol): -1437.491969619