Molecule SMILES: CC(C)C(O)C=O
Rotational constants A, B, C (GHz): 4.17995, 1.883, 1.39482
Dipole moment mu (Debye): 2.2998
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 879.1915
Zero-point vibrational energy (Hartree): 0.145817
Internal energy at 0 K (Hartree): -346.869712
Internal energy at 298.15 K (Hartree): -346.861372
Enthalpy at 298.15 K (Hartree): -346.860428
Free energy at 298.15 K (Hartree): -346.902289
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1571.259945676
Atomization energy at 298.15 K (kcal/mol): -1581.1350548091
Atomization enthalpy at 298.15 K (kcal/mol): -1590.619225835
Atomization free energy at 298.15 K (kcal/mol): -1460.44562133