Molecule SMILES: CC(C=O)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.09495, 1.25616, 1.10656
Dipole moment mu (Debye): 3.0488
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1246.7324
Zero-point vibrational energy (Hartree): 0.177584
Internal energy at 0 K (Hartree): -424.251039
Internal energy at 298.15 K (Hartree): -424.240084
Enthalpy at 298.15 K (Hartree): -424.239139
Free energy at 298.15 K (Hartree): -424.287479
Heat capacity at 298.15 K (cal/mol K): 38.881
Atomization energy at 0 K (kcal/mol): -2002.5073483091
Atomization energy at 298.15 K (kcal/mol): -2014.2969874011
Atomization enthalpy at 298.15 K (kcal/mol): -2026.15125992
Atomization free energy at 298.15 K (kcal/mol): -1862.491892648