Molecule SMILES: CC(=O)C1(O)C2CC1C2
Rotational constants A, B, C (GHz): 2.85612, 1.50902, 1.23169
Dipole moment mu (Debye): 2.9925
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1075.9983
Zero-point vibrational energy (Hartree): 0.157421
Internal energy at 0 K (Hartree): -422.986737
Internal energy at 298.15 K (Hartree): -422.977908
Enthalpy at 298.15 K (Hartree): -422.976964
Free energy at 298.15 K (Hartree): -423.020494
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1836.9980845051
Atomization energy at 298.15 K (kcal/mol): -1848.3447022431
Atomization enthalpy at 298.15 K (kcal/mol): -1859.013610261
Atomization free energy at 298.15 K (kcal/mol): -1708.669983969