Molecule SMILES: CC(C)C(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.26483, 1.29862, 1.03645
Dipole moment mu (Debye): 1.5005
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1258.051
Zero-point vibrational energy (Hartree): 0.179467
Internal energy at 0 K (Hartree): -461.371097
Internal energy at 298.15 K (Hartree): -461.360515
Enthalpy at 298.15 K (Hartree): -461.35957
Free energy at 298.15 K (Hartree): -461.406751
Heat capacity at 298.15 K (cal/mol K): 38.872
Atomization energy at 0 K (kcal/mol): -1941.1689710681
Atomization energy at 298.15 K (kcal/mol): -1953.1920435081
Atomization enthalpy at 298.15 K (kcal/mol): -1965.0463160271
Atomization free energy at 298.15 K (kcal/mol): -1800.404269661