Molecule SMILES: CCC(=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.64967, 1.08503, 0.9753
Dipole moment mu (Debye): 1.6048
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1284.5343
Zero-point vibrational energy (Hartree): 0.157096
Internal energy at 0 K (Hartree): -422.97808
Internal energy at 298.15 K (Hartree): -422.969136
Enthalpy at 298.15 K (Hartree): -422.968192
Free energy at 298.15 K (Hartree): -423.013145
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1831.565739092
Atomization energy at 298.15 K (kcal/mol): -1842.840193295
Atomization enthalpy at 298.15 K (kcal/mol): -1853.509101313
Atomization free energy at 298.15 K (kcal/mol): -1704.058420328