Molecule SMILES: CC12COCC(O1)C2=O
Rotational constants A, B, C (GHz): 2.33208, 1.83544, 1.50818
Dipole moment mu (Debye): 1.6446
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 957.0604
Zero-point vibrational energy (Hartree): 0.135487
Internal energy at 0 K (Hartree): -458.958064
Internal energy at 298.15 K (Hartree): -458.950194
Enthalpy at 298.15 K (Hartree): -458.94925
Free energy at 298.15 K (Hartree): -458.990231
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1682.6722860991
Atomization energy at 298.15 K (kcal/mol): -1692.8429519711
Atomization enthalpy at 298.15 K (kcal/mol): -1702.3258679791
Atomization free energy at 298.15 K (kcal/mol): -1566.4613843531