Molecule SMILES: CC(C)C(CO)(CO)O
Rotational constants A, B, C (GHz): 1.79146, 1.40266, 1.09064
Dipole moment mu (Debye): 1.0801
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1276.6335
Zero-point vibrational energy (Hartree): 0.202989
Internal energy at 0 K (Hartree): -462.555552
Internal energy at 298.15 K (Hartree): -462.544267
Enthalpy at 298.15 K (Hartree): -462.543323
Free energy at 298.15 K (Hartree): -462.591942
Heat capacity at 298.15 K (cal/mol K): 41.759
Atomization energy at 0 K (kcal/mol): -2056.5735237491
Atomization energy at 298.15 K (kcal/mol): -2069.93256285
Atomization enthalpy at 298.15 K (kcal/mol): -2082.973454888
Atomization free energy at 298.15 K (kcal/mol): -1902.899707194