Molecule SMILES: CC1(C=O)C2CC(O)C12
Rotational constants A, B, C (GHz): 3.31199, 1.15254, 1.05183
Dipole moment mu (Debye): 4.4859
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1194.4428
Zero-point vibrational energy (Hartree): 0.157901
Internal energy at 0 K (Hartree): -423.005969
Internal energy at 298.15 K (Hartree): -422.997083
Enthalpy at 298.15 K (Hartree): -422.996139
Free energy at 298.15 K (Hartree): -423.039293
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -1849.0663375931
Atomization energy at 298.15 K (kcal/mol): -1860.377187318
Atomization enthalpy at 298.15 K (kcal/mol): -1871.046095336
Atomization free energy at 298.15 K (kcal/mol): -1720.46652566