Molecule SMILES: CC1CC(C)(C=O)C1=O
Rotational constants A, B, C (GHz): 1.95384, 1.56925, 1.2494
Dipole moment mu (Debye): 2.3216
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1134.8705
Zero-point vibrational energy (Hartree): 0.15602
Internal energy at 0 K (Hartree): -423.054128
Internal energy at 298.15 K (Hartree): -423.044316
Enthalpy at 298.15 K (Hartree): -423.043372
Free energy at 298.15 K (Hartree): -423.089189
Heat capacity at 298.15 K (cal/mol K): 34.971
Atomization energy at 0 K (kcal/mol): -1879.2865435241
Atomization energy at 298.15 K (kcal/mol): -1890.0163199151
Atomization enthalpy at 298.15 K (kcal/mol): -1900.685227933
Atomization free energy at 298.15 K (kcal/mol): -1751.776714724